ChemSpider 2D Image | PF-477736 | C22H25N7O2

PF-477736

  • Molecular FormulaC22H25N7O2
  • Average mass419.480 Da
  • Monoisotopic mass419.206970 Da
  • ChemSpider ID33824040

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R)-2-Amino-2-cyclohexyl-N-[2-(1-methyl-1H-pyrazol-4-yl)-6-oxo-5,6-dihydro-4H-[1,2]diazepino[4,5,6-cd]indol-8-yl]acetamid [German] [ACD/IUPAC Name]
(2R)-2-Amino-2-cyclohexyl-N-[2-(1-methyl-1H-pyrazol-4-yl)-6-oxo-5,6-dihydro-4H-[1,2]diazepino[4,5,6-cd]indol-8-yl]acetamide [ACD/IUPAC Name]
(2R)-2-Amino-2-cyclohexyl-N-[2-(1-méthyl-1H-pyrazol-4-yl)-6-oxo-5,6-dihydro-4H-[1,2]diazépino[4,5,6-cd]indol-8-yl]acétamide [French] [ACD/IUPAC Name]
Cyclohexaneacetamide, α-amino-N-[5,6-dihydro-2-(1-methyl-1H-pyrazol-4-yl)-6-oxo-4H-[1,2]diazepino[4,5,6-cd]indol-8-yl]-, (αR)- [ACD/Index Name]
pf-00477736
PF-477736
(2-(2-Methyl-1H-imidazol-1-yl)phenyl)methanol
1071848-28-6 [RN]
4-METHYL-3-NITROBENZYL ALCOHOL
952021-60-2 [RN]
More...
  • Miscellaneous

    • Chemical Class:

      A diazepinoindole that is 8-amino-4,5-dihydro-6<element>H</element>-[1,2]diazepino[4,5,6-<ital>cd</ital>]indol-6-one which is substituted at position 2 by a 1-methylpyrazol-4-yl group and in which the amino group at position 8 has undergone condensation with the carboxy group of (2<stereo>R</stereo>)-2-cyclohexylglycine to give the corresponding carboxamide. It is an inhibitor of checkpoint kinase 1 (Chk 1). ChEBI CHEBI:91385
      A diazepinoindole that is 8-amino-4,5-dihydro-6H-[1,2]diazepino[4,5,6-cd]indol-6-one which is substituted at position 2 by a 1-methylpyrazol-4-yl group and in which the amino group at position 8 has u ndergone condensation with the carboxy group of (2R)-2-cyclohexylglycine to give the corresponding carboxamide. It is an inhibitor of checkpoint kinase 1 (Chk 1). ChEBI CHEBI:91385

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 685.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 368.5±31.5 °C
Index of Refraction: 1.790
Molar Refractivity: 113.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -0.01
ACD/LogD (pH 5.5): -2.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.64
Polar Surface Area: 126 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 68.7±7.0 dyne/cm
Molar Volume: 268.7±7.0 cm3

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