[ CAS No. 1173699-31-4 ] {[proInfo.proName]}

Name: 1173699-31-4|(R)-6-(1-(8-Fluoro-6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl)-3-(2-methoxyethoxy)-1,6-naphthyridin-5(6H)-one|98+%
Brand: Ambeed
SKU: A103152
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Quality Control of [ 1173699-31-4 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 1173699-31-4 ]

Product Details of [ 1173699-31-4 ]

CAS No. :	1173699-31-4	MDL No. :	MFCD29472283
Formula :	C₂₃H₂₂FN₇O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DWHXUGDWKAIASB-CQSZACIVSA-N
M.W :	463.46	Pubchem ID :	44181686
Synonyms :

Calculated chemistry of [ 1173699-31-4 ]

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.26
Num. rotatable bonds :	7
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	122.74
TPSA :	101.36 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.34
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	2.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.0848 mg/ml ; 0.000183 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.25 mg/ml ; 0.00054 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.41
Solubility :	0.000179 mg/ml ; 0.000000385 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.24

Safety of [ 1173699-31-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1173699-31-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 1173699-31-4 ]

[ 1173699-31-4 ] Synthesis Path-Downstream 1~41

1
[ 1643590-77-5 ]
[ 1173699-31-4 ]

Yield	Reaction Conditions	Operation in experiment
	With Lawessons reagent In water; acetonitrile at 50℃; Inert atmosphere;	8 SYNTHESIS OF (R)-6-(1-(8-FLUORO-6-(1-METHYL-1H-PYRAZOL-4-YL)-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-3-YL)ETHYL)-3-(2-METHOXYETHOXY)-1,6-NAPHTHYRIDIN-5(6H)-ONE (COMPOUND A) [00273] (R)-6-( 1 -(8-fluoro-6-( 1-methyl- 1H-pyrazol-4-yl)- [1 ,2,4]triazolo[4,3-a]pyridin-3- yl)ethyl)-3- (2-methoxyethoxy)- 1 ,6-naphthyridin-5 (6H)-one was synthesized according to Scheme 8 by the following procedure. A clean and dry 60 L reactor was fitted with a reflux condenser, nitrogen inlet, and vented to a scrubber (Reactor 1). The jacket temperature of Reactor 1 was set to 20 °C. A scrubber was set up to the vent of Reactor 1, and aqueous bleach solution was charged to the scrubber. The circulating pump (commercial 5.25% NaOC1) was initiated. The scrubber pump was turned on and N2 sweep on Reactor 1 was started. Reactor 1 was charged with 1599.5 g (0.52 equivalents) of Lawesson’s reagent. Reactor 1 was then charged with 24.4 L acetonitrile (MeCN). Agitation of Reactor 1 was initiated. 3664.7 g (1.0 equivalent) of HYDZ was added to the reactor in portions over 1±0.5 h, using acetonitrile (5 L) as rinse. The reactor was heated to 50±5 °C and aged until an LC assay shows consumption of HYDZ (>99% conversion).[00274] The reactor was cooled to 20 °C and the reaction was assayed by HPLC for Compound A. The assay showed a 99% crude yield of Compound A.[00275] The contents of Reactor 1 were transferred to second reactor, Reactor 2, through a 1 micron inline filter. Reactor 2 was charged with 2 L of water. Reactor 2 was connected to a batch concentrator and vacuum distilled until a final volume of about 10 L. The jacket temperature was 50 °C during distillation and the pot temperature was maintained below 50 °C. The batch was then cooled to 20 °C. [00276] In a separate container a solution of 10% K2C03 was prepared by adding 1160 g K2C03 and 10450 mL water to the container and shaking the container well until all the solid was dissolved. The K2C03 solution was added to Reactor 2 through an in-line filter (5 tm).kg of purified water was added to the reactor through the in-line filter (5 tm).[00277] A Compound A seed was added to the reactor through an addition port. The resulting slurry was aged for one hour during which crystallization was observed. The reactor was placed under vacuum and charged with 16 L of water. The resulting slurry was aged at 20 °C overnight. The product slurry was filtered through a 25 tm filter cloth and washed with 10 L of a 10% MeCN in water solution, followed by 12 L of water. The product was dried on a frit under a stream of ambient humidity filtered air.[00278] Compound A was isolated as a monohydrate crystalline solid which reversibly dehydrates at < 11% RH. After drying, there was 3.9 wt.% water present in constant weight solid as determined by KF. 3.3 17 kg, 89% yield, of Compound A was isolated as a pale yellow solid. The product had a purity of 99.4 wt.% as determined by LCAP.

Reference： [1]Current Patent Assignee: AMGEN INC - WO2014/210042, 2014, A2 Location in patent: Paragraph 00273-00278

2
[ 1643590-77-5 ]
[ 1173699-31-4 ]
[ 1643590-82-2 ]

Yield	Reaction Conditions	Operation in experiment
	With di(benzothiazol-2-yl)disulfide; trimethylphosphane In tetrahydrofuran; acetonitrile at 50℃; for 1h; Inert atmosphere;	6 (R)-6-( 1 -(8-fluoro-6-( 1-methyl- 1H-pyrazol-4-yl)- [1 ,2,4]triazolo[4,3-a]pyridin-3- yl)ethyl)-3- (2-methoxyethoxy)- 1 ,6-naphthyridin-5 (6H)-one was synthesized according to Scheme 6, Route 3, by the following procedure. Benzothiazyl disulfide (3.31 g, 9.97 mmol), HYDZ (4.0 g, 8.31 mmol), and a stir bar were added to a 50 mL 3-neck flask fitted with a reflux condenser topped with a nitrogen inlet, a thermocouple and a septum. The flask headspace was purged with nitrogen, and the solids were suspended in MeCN (20.00 mL, 5 mL/g) at ambient conditions. The flask contents were heated to 50 °C on a heating mantle. Finally, trimethylphosphine, solution in THF (9.97 ml, 9.97 mmol) was added dropwise by syringe pump with stuffing over 1 h. An ice pack was affixed to the side of the flask in lieu of a reflux condenser. After about 0.5 h from addition, the resulting suspension was sampled and analyzed by, showing about 99% conversion of penultimate, and about 94% Compound A vs. benzothiazole-2-thiol (“BtSH”) adduct selectivity.[00260] After about 0.75 h from addition, the yellow reaction mixture was cooled to 0 °C in an ice bath, and 30% hydrogen peroxide in water (2.037 mL, 19.94 mmol) was added dropwise over 2 hours. The reaction solution was allowed to warm to room temperature overnight.[00261] The suspension was heated to 30 °C, held at that temperature for 3 h and then cooled to room temperature. After cooling was complete, an aliquot was filtered and the filtrate was analyzed by liquid chromatography, showing 99% Compound A vs. BtSH adduct (91% purity for Compound A overall).

Reference： [1]Current Patent Assignee: AMGEN INC - WO2014/210042, 2014, A2 Location in patent: Paragraph 00279-00284

3
[ 129477-21-0 ]
[ 1173699-31-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1.1: dimethyl sulfoxide / 22 - 45 °C 1.2: 80 °C 2.1: lithium tert-butoxide / water / 15 - 24 °C / pH 6.5 / Inert atmosphere; Large scale 2.2: 15.5 h / 35 - 120 °C / Inert atmosphere; Large scale 3.1: magnesium 2-methylpropan-2-olate; potassium <i>tert</i>-butylate / tetrahydrofuran / 12.58 h / 25 - 30 °C / Inert atmosphere; Large scale 3.2: 20 - 60 °C / Inert atmosphere; Large scale 4.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 10 - 35 °C / Inert atmosphere; Large scale 5.1: Lawessons reagent / acetonitrile; water / 50 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: AMGEN INC - WO2014/210042, 2014, A2

4
[ 129477-21-0 ]
[ 1173699-31-4 ]
[ 1643590-82-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1.1: dimethyl sulfoxide / 22 - 45 °C 1.2: 80 °C 2.1: lithium tert-butoxide / water / 15 - 24 °C / pH 6.5 / Inert atmosphere; Large scale 2.2: 15.5 h / 35 - 120 °C / Inert atmosphere; Large scale 3.1: magnesium 2-methylpropan-2-olate; potassium <i>tert</i>-butylate / tetrahydrofuran / 12.58 h / 25 - 30 °C / Inert atmosphere; Large scale 3.2: 20 - 60 °C / Inert atmosphere; Large scale 4.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 10 - 35 °C / Inert atmosphere; Large scale 5.1: di(benzothiazol-2-yl)disulfide; trimethylphosphane / tetrahydrofuran; acetonitrile / 1 h / 50 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: AMGEN INC - WO2014/210042, 2014, A2

5
[ 1260665-60-8 ]
[ 1173699-31-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: lithium tert-butoxide / water / 15 - 24 °C / pH 6.5 / Inert atmosphere; Large scale 1.2: 15.5 h / 35 - 120 °C / Inert atmosphere; Large scale 2.1: magnesium 2-methylpropan-2-olate; potassium <i>tert</i>-butylate / tetrahydrofuran / 12.58 h / 25 - 30 °C / Inert atmosphere; Large scale 2.2: 20 - 60 °C / Inert atmosphere; Large scale 3.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 10 - 35 °C / Inert atmosphere; Large scale 4.1: Lawessons reagent / acetonitrile; water / 50 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: AMGEN INC - WO2014/210042, 2014, A2

6
[ 1260665-60-8 ]
[ 1173699-31-4 ]
[ 1643590-82-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: lithium tert-butoxide / water / 15 - 24 °C / pH 6.5 / Inert atmosphere; Large scale 1.2: 15.5 h / 35 - 120 °C / Inert atmosphere; Large scale 2.1: magnesium 2-methylpropan-2-olate; potassium <i>tert</i>-butylate / tetrahydrofuran / 12.58 h / 25 - 30 °C / Inert atmosphere; Large scale 2.2: 20 - 60 °C / Inert atmosphere; Large scale 3.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 10 - 35 °C / Inert atmosphere; Large scale 4.1: di(benzothiazol-2-yl)disulfide; trimethylphosphane / tetrahydrofuran; acetonitrile / 1 h / 50 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: AMGEN INC - WO2014/210042, 2014, A2

7
[ 20265-39-8 ]
[ 1173699-31-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 7 steps 1.1: triethylamine / N,N-dimethyl acetamide / 5.5 h / 5 - 25 °C / Inert atmosphere; Large scale 2.1: tetrahydrofuran / 0.17 h / 15 - 25 °C / Inert atmosphere; Large scale 2.2: 13.5 h / 4 °C / Inert atmosphere; Large scale 2.3: 10.7 h / 4 °C / Inert atmosphere; Large scale 3.1: sodium hydroxide / water; ethanol / 2 h / 20 - 65 °C / Large scale 4.1: hydrogenchloride / water / 3.16 h / 15 - 60 °C / Inert atmosphere; Large scale 5.1: magnesium 2-methylpropan-2-olate; potassium <i>tert</i>-butylate / tetrahydrofuran / 12.58 h / 25 - 30 °C / Inert atmosphere; Large scale 5.2: 20 - 60 °C / Inert atmosphere; Large scale 6.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 10 - 35 °C / Inert atmosphere; Large scale 7.1: Lawessons reagent / acetonitrile; water / 50 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: AMGEN INC - WO2014/210042, 2014, A2

8
[ 20265-39-8 ]
[ 1173699-31-4 ]
[ 1643590-82-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 7 steps 1.1: triethylamine / N,N-dimethyl acetamide / 5.5 h / 5 - 25 °C / Inert atmosphere; Large scale 2.1: tetrahydrofuran / 0.17 h / 15 - 25 °C / Inert atmosphere; Large scale 2.2: 13.5 h / 4 °C / Inert atmosphere; Large scale 2.3: 10.7 h / 4 °C / Inert atmosphere; Large scale 3.1: sodium hydroxide / water; ethanol / 2 h / 20 - 65 °C / Large scale 4.1: hydrogenchloride / water / 3.16 h / 15 - 60 °C / Inert atmosphere; Large scale 5.1: magnesium 2-methylpropan-2-olate; potassium <i>tert</i>-butylate / tetrahydrofuran / 12.58 h / 25 - 30 °C / Inert atmosphere; Large scale 5.2: 20 - 60 °C / Inert atmosphere; Large scale 6.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 10 - 35 °C / Inert atmosphere; Large scale 7.1: di(benzothiazol-2-yl)disulfide; trimethylphosphane / tetrahydrofuran; acetonitrile / 1 h / 50 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: AMGEN INC - WO2014/210042, 2014, A2

9
[ 898561-71-2 ]
[ 1173699-31-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 6 steps 1.1: tetrahydrofuran / 0.17 h / 15 - 25 °C / Inert atmosphere; Large scale 1.2: 13.5 h / 4 °C / Inert atmosphere; Large scale 1.3: 10.7 h / 4 °C / Inert atmosphere; Large scale 2.1: sodium hydroxide / water; ethanol / 2 h / 20 - 65 °C / Large scale 3.1: hydrogenchloride / water / 3.16 h / 15 - 60 °C / Inert atmosphere; Large scale 4.1: magnesium 2-methylpropan-2-olate; potassium <i>tert</i>-butylate / tetrahydrofuran / 12.58 h / 25 - 30 °C / Inert atmosphere; Large scale 4.2: 20 - 60 °C / Inert atmosphere; Large scale 5.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 10 - 35 °C / Inert atmosphere; Large scale 6.1: Lawessons reagent / acetonitrile; water / 50 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: AMGEN INC - WO2014/210042, 2014, A2

10
[ 898561-71-2 ]
[ 1173699-31-4 ]
[ 1643590-82-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 6 steps 1.1: tetrahydrofuran / 0.17 h / 15 - 25 °C / Inert atmosphere; Large scale 1.2: 13.5 h / 4 °C / Inert atmosphere; Large scale 1.3: 10.7 h / 4 °C / Inert atmosphere; Large scale 2.1: sodium hydroxide / water; ethanol / 2 h / 20 - 65 °C / Large scale 3.1: hydrogenchloride / water / 3.16 h / 15 - 60 °C / Inert atmosphere; Large scale 4.1: magnesium 2-methylpropan-2-olate; potassium <i>tert</i>-butylate / tetrahydrofuran / 12.58 h / 25 - 30 °C / Inert atmosphere; Large scale 4.2: 20 - 60 °C / Inert atmosphere; Large scale 5.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 10 - 35 °C / Inert atmosphere; Large scale 6.1: di(benzothiazol-2-yl)disulfide; trimethylphosphane / tetrahydrofuran; acetonitrile / 1 h / 50 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: AMGEN INC - WO2014/210042, 2014, A2

11
[ 1643590-83-3 ]
[ 1173699-31-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1.1: sodium hydroxide / water; ethanol / 2 h / 20 - 65 °C / Large scale 2.1: hydrogenchloride / water / 3.16 h / 15 - 60 °C / Inert atmosphere; Large scale 3.1: magnesium 2-methylpropan-2-olate; potassium <i>tert</i>-butylate / tetrahydrofuran / 12.58 h / 25 - 30 °C / Inert atmosphere; Large scale 3.2: 20 - 60 °C / Inert atmosphere; Large scale 4.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 10 - 35 °C / Inert atmosphere; Large scale 5.1: Lawessons reagent / acetonitrile; water / 50 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: AMGEN INC - WO2014/210042, 2014, A2

12
[ 1643590-83-3 ]
[ 1173699-31-4 ]
[ 1643590-82-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1.1: sodium hydroxide / water; ethanol / 2 h / 20 - 65 °C / Large scale 2.1: hydrogenchloride / water / 3.16 h / 15 - 60 °C / Inert atmosphere; Large scale 3.1: magnesium 2-methylpropan-2-olate; potassium <i>tert</i>-butylate / tetrahydrofuran / 12.58 h / 25 - 30 °C / Inert atmosphere; Large scale 3.2: 20 - 60 °C / Inert atmosphere; Large scale 4.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 10 - 35 °C / Inert atmosphere; Large scale 5.1: di(benzothiazol-2-yl)disulfide; trimethylphosphane / tetrahydrofuran; acetonitrile / 1 h / 50 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: AMGEN INC - WO2014/210042, 2014, A2

13
[ 1173699-59-6 ]
[ 1173699-31-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: magnesium 2-methylpropan-2-olate; potassium <i>tert</i>-butylate / tetrahydrofuran / 12.58 h / 25 - 30 °C / Inert atmosphere; Large scale 1.2: 20 - 60 °C / Inert atmosphere; Large scale 2.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 10 - 35 °C / Inert atmosphere; Large scale 3.1: Lawessons reagent / acetonitrile; water / 50 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: AMGEN INC - WO2014/210042, 2014, A2

14
[ 1173699-59-6 ]
[ 1173699-31-4 ]
[ 1643590-82-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: magnesium 2-methylpropan-2-olate; potassium <i>tert</i>-butylate / tetrahydrofuran / 12.58 h / 25 - 30 °C / Inert atmosphere; Large scale 1.2: 20 - 60 °C / Inert atmosphere; Large scale 2.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 10 - 35 °C / Inert atmosphere; Large scale 3.1: di(benzothiazol-2-yl)disulfide; trimethylphosphane / tetrahydrofuran; acetonitrile / 1 h / 50 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: AMGEN INC - WO2014/210042, 2014, A2

15
[ 1643590-84-4 ]
[ 1173699-31-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: hydrogenchloride / water / 3.16 h / 15 - 60 °C / Inert atmosphere; Large scale 2.1: magnesium 2-methylpropan-2-olate; potassium <i>tert</i>-butylate / tetrahydrofuran / 12.58 h / 25 - 30 °C / Inert atmosphere; Large scale 2.2: 20 - 60 °C / Inert atmosphere; Large scale 3.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 10 - 35 °C / Inert atmosphere; Large scale 4.1: Lawessons reagent / acetonitrile; water / 50 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: AMGEN INC - WO2014/210042, 2014, A2

16
[ 1643590-84-4 ]
[ 1173699-31-4 ]
[ 1643590-82-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: hydrogenchloride / water / 3.16 h / 15 - 60 °C / Inert atmosphere; Large scale 2.1: magnesium 2-methylpropan-2-olate; potassium <i>tert</i>-butylate / tetrahydrofuran / 12.58 h / 25 - 30 °C / Inert atmosphere; Large scale 2.2: 20 - 60 °C / Inert atmosphere; Large scale 3.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 10 - 35 °C / Inert atmosphere; Large scale 4.1: di(benzothiazol-2-yl)disulfide; trimethylphosphane / tetrahydrofuran; acetonitrile / 1 h / 50 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: AMGEN INC - WO2014/210042, 2014, A2

17
[ 89402-43-7 ]
[ 1173699-31-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: chloro[2-(dicyclohexylphosphino)-3,6-dimethoxy-2’,4’,6’-triisopropyl-1,1‘-biphenyl][2-(2-aminoethyl)phenyl]palladium(ll) / water; iso-butanol / 20 - 80 °C / Inert atmosphere 2: hydrazine / water / 1 h / 100 °C / Inert atmosphere; Large scale 3: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 10 - 35 °C / Inert atmosphere; Large scale 4: Lawessons reagent / acetonitrile; water / 50 °C / Inert atmosphere
	Multi-step reaction with 4 steps 1: chloro[2-(dicyclohexylphosphino)-3,6-dimethoxy-2’,4’,6’-triisopropyl-1,1‘-biphenyl][2-(2-aminoethyl)phenyl]palladium(ll); tris-(dibenzylideneacetone)dipalladium(0); potassium phosphate; tetrabutylammomium bromide / 2-methyltetrahydrofuran / 70 °C / Inert atmosphere 2: hydrazine / water / 1 h / 100 °C / Inert atmosphere; Large scale 3: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 10 - 35 °C / Inert atmosphere; Large scale 4: Lawessons reagent / acetonitrile; water / 50 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: AMGEN INC - WO2014/210042, 2014, A2
[2]Current Patent Assignee: AMGEN INC - WO2014/210042, 2014, A2

18
[ 89402-43-7 ]
[ 1173699-31-4 ]
[ 1643590-82-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: chloro[2-(dicyclohexylphosphino)-3,6-dimethoxy-2’,4’,6’-triisopropyl-1,1‘-biphenyl][2-(2-aminoethyl)phenyl]palladium(ll) / water; iso-butanol / 20 - 80 °C / Inert atmosphere 2: hydrazine / water / 1 h / 100 °C / Inert atmosphere; Large scale 3: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 10 - 35 °C / Inert atmosphere; Large scale 4: di(benzothiazol-2-yl)disulfide; trimethylphosphane / tetrahydrofuran; acetonitrile / 1 h / 50 °C / Inert atmosphere
	Multi-step reaction with 4 steps 1: chloro[2-(dicyclohexylphosphino)-3,6-dimethoxy-2’,4’,6’-triisopropyl-1,1‘-biphenyl][2-(2-aminoethyl)phenyl]palladium(ll); tris-(dibenzylideneacetone)dipalladium(0); potassium phosphate; tetrabutylammomium bromide / 2-methyltetrahydrofuran / 70 °C / Inert atmosphere 2: hydrazine / water / 1 h / 100 °C / Inert atmosphere; Large scale 3: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 10 - 35 °C / Inert atmosphere; Large scale 4: di(benzothiazol-2-yl)disulfide; trimethylphosphane / tetrahydrofuran; acetonitrile / 1 h / 50 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: AMGEN INC - WO2014/210042, 2014, A2
[2]Current Patent Assignee: AMGEN INC - WO2014/210042, 2014, A2

19
[ 1151801-90-9 ]
(6-{(1R)-1-[8-fluoro-6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-(2-methoxyethoxy)-1,6-naphthyridin-5(6H)-one) [ No CAS ]

Reference： [1]Patent: WO2014/210042,2014,A2

20
[ 1151801-90-9 ]
(6-{(1R)-1-[8-fluoro-6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-(2-methoxyethoxy)-1,6-naphthyridin-5(6H)-one) [ No CAS ]
C₃₀H₂₇FN₈O₃S₂ [ No CAS ]

Reference： [1]Patent: WO2014/210042,2014,A2

21
[ CAS Unavailable ]
[ 1173699-31-4 ]

Yield	Reaction Conditions	Operation in experiment
48%	With trimethylsilylazide; triphenylphosphine; diethylazodicarboxylate In tetrahydrofuran at 20 - 33℃; for 0.833333h;	5 SYNTHESIS OF (R)-6-(1-(8-FLUORO-6-(1-METHYL-1H-PYRAZOL-4-YL)-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-3-YL)ETHYL)-3-(2-METHOXYETHOXY)-1,6-NAPHTHYRIDIN-5(6H)-ONE (COMPOUND A) - ROUTE 3 (R)-6-(1-(8-fluoro-6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3- yl)ethyl)-3- (2-methoxyethoxy)- 1 ,6-naphthyridin-5 (6H)-one was synthesized according to Scheme 5, Route 3, by the following procedure. 0.760 g (1.6 mmol) iV-(3-fluoro-5-(1-methyl- 1 H-pyrazol-4-yl)pyridin-2-yl)-2-(3- (2-methoxyethoxy)-5-oxo- 1 ,6-naphthyridin-6(5H)- yl)propanehydrazide (HYDZ) and 0.62 g (2.4 mmol) triphenylphosphine were taken up in 16 mL THF. 0.31 mL (2.4 mmol) trimethylsilyl (TMS)-azide was added, followed by addition of 0.37 mL (2.4 mmol) DEAD, maintaining the reaction temperature below 33 °C. The reaction was stirred at room temperature for 50 minutes. The reaction mixture was concentrated in vacuo.[00257] The crude material was taken up in dichloromethane and loaded onto silica gel. The crude material was purified via medium pressure liquid chromatography using a 90:10:1 DCM:MeOH:NH4OH solvent system. 350 mg, (48% yield) of (R)-6-(1-(8-fluoro-6-(1-methyl- 1 H-pyrazol-4-yl)- [1,2,4] triazolo [4,3-a]pyridin-3-yl)ethyl)-3-(2-methoxyethoxy)- 1,6- naphthyridin-5(6H)-one was collected as a tan solid. The (S) isomer was also collected. The product had a purity of 97% by HPLC.

Reference： [1]Current Patent Assignee: AMGEN INC - WO2014/210042, 2014, A2 Location in patent: Paragraph 00256-00257

22
[ CAS Unavailable ]
[ 1173699-31-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 10 - 35 °C / Inert atmosphere; Large scale 2: Lawessons reagent / acetonitrile; water / 50 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: AMGEN INC - WO2014/210042, 2014, A2

23
[ CAS Unavailable ]
[ 1173699-31-4 ]
[ 1643590-82-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 10 - 35 °C / Inert atmosphere; Large scale 2: di(benzothiazol-2-yl)disulfide; trimethylphosphane / tetrahydrofuran; acetonitrile / 1 h / 50 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: AMGEN INC - WO2014/210042, 2014, A2

24
[ 1151802-50-4 ]
[ 1173699-31-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 10 - 35 °C / Inert atmosphere; Large scale 2: Lawessons reagent / acetonitrile; water / 50 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: AMGEN INC - WO2014/210042, 2014, A2

25
[ 1151802-50-4 ]
[ 1173699-31-4 ]
[ 1643590-82-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 10 - 35 °C / Inert atmosphere; Large scale 2: di(benzothiazol-2-yl)disulfide; trimethylphosphane / tetrahydrofuran; acetonitrile / 1 h / 50 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: AMGEN INC - WO2014/210042, 2014, A2

26
[ 1173699-31-4 ]
[ 1818417-71-8 ]

Yield	Reaction Conditions	Operation in experiment
	With phosphoric acid In ethanol; acetone	12 The phosphoric acid co-crystal of Compound M was prepared by solution recrystallization using a 1: 1 molar ratio of Compound M and phosphoric acid in ethanol/acetone The phosphoric acid co-crystal of Compound M also was prepared by solution crystallization using a 1: 1 molar ratio of Compound M and phosphoric acid in acetone/acetic acid.

Reference： [1]Current Patent Assignee: AMGEN INC - WO2015/161152, 2015, A1 Location in patent: Paragraph 00166

27
[ 1173699-31-4 ]
[ 110-16-7 ]
[ 1818417-72-9 ]

Yield	Reaction Conditions	Operation in experiment
	In isopropyl alcohol	12 The maleic acid co-crystal of Compound M was prepared by slurry crystallization using a 1: 1 molar ratio of Compound M and anhydrous maleic acid in IPA.

Reference： [1]Current Patent Assignee: AMGEN INC - WO2015/161152, 2015, A1 Location in patent: Paragraph 00167

28
[ 110-15-6 ]
[ 1173699-31-4 ]
[ 1818417-73-0 ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol	12 The succinic acid co-crystal of Compound M was prepared by cooling and evaporation using a 2: 1 molar ratio of Compound M and anhydrous succinic acid in IPA, or a 2: 1 molar ratio of Compound M and anhydrous succinic acid in acetonitrile, or a 2: 1 molar ratio of Compound M and anhydrous succinic acid in ethanol

Reference： [1]Current Patent Assignee: AMGEN INC - WO2015/161152, 2015, A1 Location in patent: Paragraph 00168

29
[ 110-44-1 ]
[ 1173699-31-4 ]
[ 1818417-74-1 ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol	12 The sorbic acid co-crystal of Compound M was prepared by evaporation using a 2: 1 molar ratio of Compound M and anhydrous sorbic acid in ethanol.

Reference： [1]Current Patent Assignee: AMGEN INC - WO2015/161152, 2015, A1 Location in patent: Paragraph 00169

30
[ 110-94-1 ]
[ 1173699-31-4 ]
[ 1818417-75-2 ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol	12 The glutaric acid co-crystal of Compound M was prepared by cooling and evaporation using a 2: 1 molar ratio of Compound M and anhydrous glutaric acid in ethanol.

Reference： [1]Current Patent Assignee: AMGEN INC - WO2015/161152, 2015, A1 Location in patent: Paragraph 00170

31
[ 1173699-31-4 ]
[ 57-13-6 ]
[ 1818417-76-3 ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol	`12 The urea co-crystal of Compound M was prepared by adding Compound M to a solution of urea in ethanol using 4: 1 molar ratio of Compound M and anhydrous urea, followed by slow crystallization of the co-crystal form.

Reference： [1]Current Patent Assignee: AMGEN INC - WO2015/161152, 2015, A1 Location in patent: Paragraph 00171

32
[ 1151801-90-9 ]
(6-{(1R)-1-[8-fluoro-6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-(2-methoxyethoxy)-1,6-naphthyridin-5(6H)-one) [ No CAS ]
C₂₃H₂₂FN₇O₃ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 2328 - 2342

33
[ 1151802-50-4 ]
[ 1173699-31-4 ]
[ 1173699-32-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / acetonitrile / 0.5 h / 23 °C / Inert atmosphere 2: triphenylphosphine; trimethylsilylazide; diethylazodicarboxylate / tetrahydrofuran / 0.83 h / 23 °C / Inert atmosphere 3: Chiralpak AS-H / isopropyl alcohol / Resolution of racemate

Reference： [1]Boezio, Alessandro A.; Copeland, Katrina W.; Rex, Karen; K Albrecht, Brian; Bauer, David; Bellon, Steven F.; Boezio, Christiane; Broome, Martin A.; Choquette, Deborah; Coxon, Angela; Dussault, Isabelle; Hirai, Satoko; Lewis, Richard; Lin, Min-Hwa Jasmine; Lohman, Julia; Liu, Jingzhou; Peterson, Emily A.; Potashman, Michele; Shimanovich, Roman; Teffera, Yohannes; Whittington, Douglas A.; Vaida, Karina R.; Harmange, Jean-Christophe [Journal of Medicinal Chemistry, 2016, vol. 59, # 6, p. 2328 - 2342]

34
[ 1260665-60-8 ]
[ 1173699-31-4 ]
[ 1173699-32-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 6 steps 1.1: sodium t-butanolate / 0.25 h / 20 - 70 °C / Inert atmosphere 1.2: 24 h / 50 - 125 °C / Inert atmosphere 2.1: caesium carbonate / tetrahydrofuran / 1.5 h / 60 °C / Inert atmosphere 3.1: hydrogenchloride / tetrahydrofuran; water / 4 h / 70 °C 4.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / acetonitrile / 0.5 h / 23 °C / Inert atmosphere 5.1: triphenylphosphine; trimethylsilylazide; diethylazodicarboxylate / tetrahydrofuran / 0.83 h / 23 °C / Inert atmosphere 6.1: Chiralpak AS-H / isopropyl alcohol / Resolution of racemate

35
[ 1173699-59-6 ]
[ 1173699-31-4 ]
[ 1173699-32-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1: caesium carbonate / tetrahydrofuran / 1.5 h / 60 °C / Inert atmosphere 2: hydrogenchloride / tetrahydrofuran; water / 4 h / 70 °C 3: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / acetonitrile / 0.5 h / 23 °C / Inert atmosphere 4: triphenylphosphine; trimethylsilylazide; diethylazodicarboxylate / tetrahydrofuran / 0.83 h / 23 °C / Inert atmosphere 5: Chiralpak AS-H / isopropyl alcohol / Resolution of racemate

36
[ CAS Unavailable ]
[ 1173699-31-4 ]
[ 1173699-32-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: hydrogenchloride / tetrahydrofuran; water / 4 h / 70 °C 2: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / acetonitrile / 0.5 h / 23 °C / Inert atmosphere 3: triphenylphosphine; trimethylsilylazide; diethylazodicarboxylate / tetrahydrofuran / 0.83 h / 23 °C / Inert atmosphere 4: Chiralpak AS-H / isopropyl alcohol / Resolution of racemate

37
[ CAS Unavailable ]
[ 1173699-31-4 ]
[ 1173699-32-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / acetonitrile / 0.5 h / 23 °C / Inert atmosphere 2: triphenylphosphine; trimethylsilylazide; diethylazodicarboxylate / tetrahydrofuran / 0.83 h / 23 °C / Inert atmosphere 3: Chiralpak AS-H / isopropyl alcohol / Resolution of racemate

38
[ 1868180-71-5 ]
[ 1173699-31-4 ]
[ 1173699-32-5 ]

Yield	Reaction Conditions	Operation in experiment
1: 120 mg 2: 150 mg	With Chiralpak AS-H In isopropyl alcohol Resolution of racemate;

39
[ 129477-21-0 ]
[ 1173699-31-4 ]
[ 1173699-32-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 7 steps 1.1: potassium <i>tert</i>-butylate / dimethyl sulfoxide / 1 h / 20 - 84 °C / Inert atmosphere 2.1: sodium t-butanolate / 0.25 h / 20 - 70 °C / Inert atmosphere 2.2: 24 h / 50 - 125 °C / Inert atmosphere 3.1: caesium carbonate / tetrahydrofuran / 1.5 h / 60 °C / Inert atmosphere 4.1: hydrogenchloride / tetrahydrofuran; water / 4 h / 70 °C 5.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / acetonitrile / 0.5 h / 23 °C / Inert atmosphere 6.1: triphenylphosphine; trimethylsilylazide; diethylazodicarboxylate / tetrahydrofuran / 0.83 h / 23 °C / Inert atmosphere 7.1: Chiralpak AS-H / isopropyl alcohol / Resolution of racemate

40
[ CAS Unavailable ]
[ 1173699-31-4 ]
[ 1173699-32-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: triphenylphosphine; trimethylsilylazide; diethylazodicarboxylate / tetrahydrofuran / 0.83 h / 23 °C / Inert atmosphere 2: Chiralpak AS-H / isopropyl alcohol / Resolution of racemate

41
[ 89402-43-7 ]
[ 1173699-31-4 ]
[ 1173699-32-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1: XPhos; palladium diacetate; potassium phosphate / water; 1,4-dioxane / 0.75 h / 97 °C / Inert atmosphere 2: hydrazine hydrate / isopropyl alcohol / 3 h / 65 °C 3: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / acetonitrile / 0.5 h / 23 °C / Inert atmosphere 4: triphenylphosphine; trimethylsilylazide; diethylazodicarboxylate / tetrahydrofuran / 0.83 h / 23 °C / Inert atmosphere 5: Chiralpak AS-H / isopropyl alcohol / Resolution of racemate

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H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ 1173699-31-4 ] Synthesis Path-Downstream 1~41

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