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CAS No. : | 1229006-21-6 | MDL No. : | MFCD29072795 |
Formula : | C26H26F2N2O7 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MKGWUEHHJABKDI-UHFFFAOYSA-N |
M.W : | 516.49 g/mol | Pubchem ID : | 49765957 |
Synonyms : |
|
Num. heavy atoms : | 37 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.27 |
Num. rotatable bonds : | 13 |
Num. H-bond acceptors : | 9.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 128.21 |
TPSA : | 105.09 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.88 cm/s |
Log Po/w (iLOGP) : | 3.82 |
Log Po/w (XLOGP3) : | 3.62 |
Log Po/w (WLOGP) : | 3.58 |
Log Po/w (MLOGP) : | 1.72 |
Log Po/w (SILICOS-IT) : | 4.57 |
Consensus Log Po/w : | 3.46 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.82 |
Solubility : | 0.00773 mg/ml ; 0.000015 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.51 |
Solubility : | 0.00158 mg/ml ; 0.00000306 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.84 |
Solubility : | 0.0000075 mg/ml ; 0.0000000145 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 3.95 |
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: |
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* 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 |
---|---|---|
61% | With potassium phosphate; [5-(diphenylphosphanyl)-9,9-dimethyl-9H-xanthen-4-yl]diphenylphosphane In toluene at 100℃; for 22 h; | A pressure vessel was charged with methyl 1-[2,2-bis(methyloxy)ethyl]-5-bromo-4-oxo-3- [(phenylmethyl)oxy]-1,4-dihydro-2-pyridinecarboxylate 24 (6.4g, 15 mmol), 2,4- difluorobenzylamine (3.2g, 22.5 mmol), K3PO4 (9.45g, 45mmol), Pd(OCOCF3)2 (398mg, 1.2 mmol), Xantophos (694mg, 1.2 mmol) and toluene (200 mL). The mixture was purged by CO (4X) before being heated to 100 0C for 22 hours under CO atmosphere (60psi). After cooled down to the room temperature, the solids were filtered off through celite and washed with EtOAc. The filtrate was concentrated and the residual was purified by column chromatography ( silical gel, EtOAc/hexane 0~80percent) to afford methyl 1-[2,2- bis(methyloxy)ethyl]-5-([(2,4-difluorophenyl)methyl]amino}carbonyl)-4-oxo-3- [(phenylmethyl)oxy]-1 ,4-dihydro-2-pyridinecarboxylate 25 as a light brown oil (4.7g, 61percent). 1H NMR (400 MHz, CHLOROFORM-d) δ ppm 10.4 (m, 1 H), 8.4 (s, 1 H), 7.4 (m, 6 H), 6.8 (d, J=9.3 Hz, 2 H), 5.3 (s, 2 H), 4.6 (d, J=5.7 Hz, 2 H), 4.5 (s, 1 H), 4.0 (d, J=4.8 Hz, 2 H), 3.8 (S, 3 H), 3.4 (s, 6 H). LC-MS (M+H+): calcd 517, obsd 517. |
61% | With potassium phosphate; palladium(II) trifluoroacetate; [5-(diphenylphosphanyl)-9,9-dimethyl-9H-xanthen-4-yl]diphenylphosphane In toluene at 100℃; for 22 h; | The pressure vessel, 1- [2,2-bis (methyloxy) ethyl] -5-bromo-4-oxo-3 - [(phenylmethyl) oxy] -1,4-dihydro-2-pyridinecarboxylic acid methyl ester 24 (6.4g, 15 mmol), 2,4- difluorobenzylamine (3.2g, 22.5 mmol), K3PO4 (9.45g, 45mmol), Pd (OCOCF3) 2 (398mg, 1.2 mmol), Xantphos (694mg, 1.2 mmol ) and was charged with toluene (200 mL). The mixture was purged with CO (4 times), for 22 hours at 100 , was under CO atmosphere (60psi) reaction. After cooling to room temperature, the solid was filtered through Celite, and washed with EtOAc. The filtrate was concentrated and the residue was purified by column chromatography (silica gel, EtOAc / hexanes 0-80percent) to give 1- [2,2-bis (methyloxy) ethyl] -5 - ([(2,4 difluorophenyl) methyl] amino} carbonyl) -4-oxo-3 - [(phenylmethyl) oxy] -1,4-dihydro-2-pyridinecarboxylic acid methyl esterTo give a 25 as an oil of pale brown (4.7g, 61percent).. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | With acetic acid In toluene at 90℃; for 7 h; | 2,4-difluorobenzylamine (209 mg, 1.4 mmol) and acetic acid (88 mg, 1.4 mmol) were added to a toluene (5.4 mL) suspension of compound 12B (539 mg, 1.3 mmol) at room temperature, and the mixture was then heated to 90°C and stirred for 7 hours. After the completion of reaction, the solvent was distilled off under reduced pressure, and the obtained residue was purified by silica gel chromatography (n-hexane:ethyl acetate = 3 : 7 (v/v)) to obtain 666 mg (yield: 97percent) of compound 13C as a pale yellow oil. 1H-NMR (CDCl3) δ: 3.37 (6H, s), 3.79 (3H, s), 4.01 (2H, d, J = 5.0 Hz), 4.47 (1H, t, J = 5.0 Hz), 4.65 (2H, d, J = 6.0 Hz), 5.26 (2H, s), 6.78-6.86 (2H, m), 7.30-7.42 (6H, m), 8.42 (1H, s), 10.41 (1H, t, J = 6.0 Hz). |
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