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CAS No. : | 174180-95-1 | MDL No. : | MFCD10696846 |
Formula : | C13H14BrFN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ONVPTCZPLVIMLP-UHFFFAOYSA-N |
M.W : | 329.16 | Pubchem ID : | 10568325 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 74.73 |
TPSA : | 44.12 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.79 cm/s |
Log Po/w (iLOGP) : | 3.21 |
Log Po/w (XLOGP3) : | 3.54 |
Log Po/w (WLOGP) : | 4.12 |
Log Po/w (MLOGP) : | 3.38 |
Log Po/w (SILICOS-IT) : | 3.01 |
Consensus Log Po/w : | 3.45 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.2 |
Solubility : | 0.0209 mg/ml ; 0.0000635 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.15 |
Solubility : | 0.0232 mg/ml ; 0.0000706 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.5 |
Solubility : | 0.0105 mg/ml ; 0.000032 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.84 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405 | UN#: | 3261 |
Hazard Statements: | H314 | Packing Group: | Ⅲ |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hexamethyldisilazane; sodium hydride 1.) DMF, THF, 0 deg C, 2.) DMF, THF, RT, 2 h; Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57% | With N-Bromosuccinimide; Perbenzoic acid In tetrachloromethane for 4.5h; Heating; | |
250 mg | With N-Bromosuccinimide; dibenzoyl peroxide In tetrachloromethane for 12h; Reflux; Inert atmosphere; | 4 Example 4 - [(6-fluoro-benzo-pyrazol-3-yl) methyl] -aminosulfonamideA solution of 6-fluoro-N-Boc-3-methylbenzothenazole (compound 4-1) (500 mg, 2.15 mmol)Dry carbon tetrachloride (10 ml) was added to the reaction flask,NBS (490 mg, 2.15 mmol) was added,Benzoyl peroxide (55 mg, 0.22 mmol),After the addition, the reaction mixture was heated to reflux for 12 hours under nitrogen atmosphere. After the reaction was completed, the reaction solution was cooled to room temperature, filtered, and the filtrate was concentrated to dryness to give 4-2 (250 mg) as a pale yellow solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: DMAP, Et3N / acetonitrile 2: 57 percent / NBS, benzoyl peroxide / CCl4 / 4.5 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: DMAP, Et3N / acetonitrile 2: 57 percent / NBS, benzoyl peroxide / CCl4 / 4.5 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 1.) NaH, NaN(TMS)2 / 1.) DMF, THF, 0 deg C, 2.) DMF, THF, RT, 2 h 2: TFA / CH2Cl2 / 2 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
D D. D. 3-Bromomethyl-6-fluoro-1-tert-butoxycarbonyl-1H-indazole 12.68 g (50.7 mmol) 6-Fluoro-3-methyl-indazole-1-carboxylic acid tert-butyl ester, prepared as in Part C, is combined with 9.92 g (55.7 mmol, 1.1 equiv) N-Bromosuccinimide and 1.23 g (5.1 mmol, 0.1 equiv) Benzoyl peroxide in 600 mL CCl4 and refluxed 10 h. The reaction mixture is filtered and the filtrate concentrated in vacuo and purified by flash chromatography on 300 g silica gel eluted successively with DCM/Hexanes (1:2, 3 L), (1:1, 3 L). Appropriate fractions were combined and concentrated in vacuo to give 10.18 g (30.9 mmol) of 3-Bromomethyl-6-fluoro-1-tert-butoxycarbonyl-1H-indazole as an amber oil: 1 H NMR (CDCl3, 300 MHz) δ7.82 (m, 2H), 7.13 (m, 1H), 4.76 (s, 2H), 1.72 (s, 9H); TLC Rf =0.17 (EtOAc/Hexanes, 1:19). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium hexamethylsilazane In N,N-dimethyl-formamide; toluene | 2-[3-(6-Fluoro-1-tert-butoxycarbonyl-1H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-2,3,4,5-tetrahydro-benzo[b][1,4]diazepin-1-yl]-N-isopropyl-N-phenyl-acetamide 2-[3-(6-Fluoro-1-tert-butoxycarbonyl-1H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-2,3,4,5-tetrahydro-benzo[b][1,4]diazepin-1-yl]-N-isopropyl-N-phenyl-acetamide To a solution of 427 mg of 2-(2,4-Dioxo-5-phenyl-2,3,4,5-tetrahydro-benzo[b][1,4]diazepin-1-yl)-N-isopropyl-N-(4-methoxy-phenyl) acetamide in 5 mL of dry DMF at 0° C. is added 2.2 mL of a 0.5M solution of potassium bis(trimethylsilyl)amide in toluene. The reaction mixture is stirred for 30 min at 0° C. and a solution of 329 mg of 3-Bromomethyl-6-fluoro-1-tert-butoxycarbonyl indazole in 2 mL of dry DMF is added dropwise. The reaction mixture is stirred overnight at RT, poured into water and the product extracted with ethyl acetate (2*15 mL). The solvent is removed in vacuo and the residue is purified by silica gel flash column chromatography (MeOH 1%:CHCl3 99%) to afford 410 mg of the title compound: 1 H NMR (400 MHz, CDCl3) δ7.85-6.91 (m, 17H), 5.01 (m, 1H,J=6.8), 4.22 (m, 3H), 3.81 (dd, 1H, J=16.5, 8.9), 3.51 (dd, 1H, J=16.5, 4.7), 1.68 (s, 9H), 1.07 (d, 6H, J=6.8). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In ethyl acetate; N,N-dimethyl-formamide | 6-Fluoro-3-{1-[(4-fluoro-phenyl)-isopropyl-carbamoylmethyl]-2,4-dioxo-5-phenyl-2,3,4,5,-tetrahydro-1H-benzo[b][1,4]diazepin-3-ylmethyl}-indazole-1-carboxylic acid tert-butyl ester 6-Fluoro-3-{1-[(4-fluoro-phenyl)-isopropyl-carbamoylmethyl]-2,4-dioxo-5-phenyl-2,3,4,5,-tetrahydro-1H-benzo[b][1,4]diazepin-3-ylmethyl}-indazole-1-carboxylic acid tert-butyl ester To a stirred solution of 800 mg (1.79 mmol) 2-(2,4-Dioxo-5-phenyl-2,3,4,5,-tetrahydro-benzo[b][1,4]diazepin-1-yl)-N-(4-fluoro-phenyl)-N-isopropyl-acetamide in 15 mL DMF cooled to 0° C. is added 86 mg (2.16 mmol, 1.2 equiv) 60 wt % NaH and stirred 0.5 h. To this solution is added 591 mg (1.79 mmol, 1.0 equiv) 3-Bromomethyl-6-fluoro-1-tert-butoxycarbonyl-1H-indazole and the resultant reaction mixture stirred 1 h at 0° C. followed by 18 h at ambient temperature. The solvent is removed in vacuo and the residue taken into EtOAc (80 mL), washed with H2 O (30 mL) and brine (30 mL), dried (MgSO4), filtered and concentrated in vacuo. The crude product is purified by flash chromatography on 40 g silica gel eluted with EtOAc/Hexanes (1:3, 800 mL) Appropriate fractions were combined and concentrated in vacuo to give 730 mg (1.05 mmol) of the title compound as a white glass: 1 H NMR (CDCl3, 300 MHz) δ7.83 (m, 1H), 7.72 (d, 1H, J=9.2), 7.41-7.03 (m, 13H), 6.95 (d, 1H, J=7.4), 5.02 (m, 1H), 4.26 (m, 1H), 4.22 (s, 2H), 3.82 (m, 1H), 3.51 (m, 1H), 1.65 (s, 9H), 1.07 (d, 6H, J=6.9); TLC Rf =0.36 (EtOAc/Hexanes, 2:3). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: C21H32FN3O5 With potassium hexamethylsilazane In N,N-dimethyl-formamide; toluene at 0℃; for 0.5h; Stage #2: tert-butyl 3-(bromomethyl)-6-fluoro-1H-indazole-1-carboxylate In N,N-dimethyl-formamide; toluene at 0 - 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: N-(2,2-diethoxyethyl)-N-phenyl-N'-(2-(isopropyl(4-methoxyphenyl)amino)-2-oxoethyl)malonamide With potassium hexamethylsilazane In N,N-dimethyl-formamide; toluene at 0℃; for 0.5h; Stage #2: tert-butyl 3-(bromomethyl)-6-fluoro-1H-indazole-1-carboxylate In N,N-dimethyl-formamide; toluene at 0 - 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: C27H35N3O5 With potassium hexamethylsilazane In N,N-dimethyl-formamide; toluene at 0℃; for 0.5h; Stage #2: tert-butyl 3-(bromomethyl)-6-fluoro-1H-indazole-1-carboxylate In N,N-dimethyl-formamide; toluene at 0 - 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: C26H35N3O5 With potassium hexamethylsilazane In N,N-dimethyl-formamide; toluene at 0℃; for 0.5h; Stage #2: tert-butyl 3-(bromomethyl)-6-fluoro-1H-indazole-1-carboxylate In N,N-dimethyl-formamide; toluene at 0 - 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: C26H34FN3O5 With potassium hexamethylsilazane In N,N-dimethyl-formamide; toluene at 0℃; for 0.5h; Stage #2: tert-butyl 3-(bromomethyl)-6-fluoro-1H-indazole-1-carboxylate In N,N-dimethyl-formamide; toluene at 0 - 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: C26H36N4O6 With potassium hexamethylsilazane In N,N-dimethyl-formamide; toluene at 0℃; for 0.5h; Stage #2: tert-butyl 3-(bromomethyl)-6-fluoro-1H-indazole-1-carboxylate In N,N-dimethyl-formamide; toluene at 0 - 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: acetonitrile / 2 h / Reflux 2: hydrazine hydrate / methanol / 1 h / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: acetonitrile / 2 h / Reflux 2: hydrazine hydrate / methanol / 1 h / Reflux 3: triethylamine / dichloromethane / Cooling with ice |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: acetonitrile / 2 h / Reflux 2: hydrazine hydrate / methanol / 1 h / Reflux 3: triethylamine / dichloromethane / Cooling with ice 4: trifluoroacetic acid / dichloromethane / 1 h / 40 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
250 mg | In acetonitrile for 2h; Reflux; | 4 The compound 4-2 (250 mg, 0. 8 mmol) and acetonitrile (10 ml) were added to the reaction flask and phthalimide (170 mg, 0.8 mol) was added. The mixture was heated to reflux for 2 hours. The reaction was complete. The reaction mixture was concentrated to dryness, then dichloromethane was added, washed with water, once with saturated brine, dried over anhydrous sodium sulfate, filtered and concentrated to give a pale red solidThe product, 4-3 (250 mg), was used directly in the next step without purification. |
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