ChemSpider 2D Image | 2-Fluoro-5-{5-[(2e,4ar,7ar)-2-Imino-3-Methyl-4-Oxo-6-Phenyloctahydro-7ah-Pyrrolo[3,4-D]pyrimidin-7a-Yl]thiophen-2-Yl}benzonitrile | C24H20FN5OS

2-Fluoro-5-{5-[(2e,4ar,7ar)-2-Imino-3-Methyl-4-Oxo-6-Phenyloctahydro-7ah-Pyrrolo[3,4-D]pyrimidin-7a-Yl]thiophen-2-Yl}benzonitrile

  • Molecular FormulaC24H20FN5OS
  • Average mass445.512 Da
  • Monoisotopic mass445.137268 Da
  • ChemSpider ID28669505
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

2-Fluoro-5-{5-[(2e,4ar,7ar)-2-Imino-3-Methyl-4-Oxo-6-Phenyloctahydro-7ah-Pyrrolo[3,4-D]pyrimidin-7a-Yl]thiophen-2-Yl}benzonitrile
5-{5-[(4aR,7aR)-2-Amino-3-methyl-4-oxo-6-phenyl-3,4,4a,5,6,7-hexahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]-2-thienyl}-2-fluorbenzonitril [German] [ACD/IUPAC Name]
5-{5-[(4aR,7aR)-2-Amino-3-methyl-4-oxo-6-phenyl-3,4,4a,5,6,7-hexahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]-2-thienyl}-2-fluorobenzonitrile [ACD/IUPAC Name]
5-{5-[(4aR,7aR)-2-Amino-3-méthyl-4-oxo-6-phényl-3,4,4a,5,6,7-hexahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]-2-thiényl}-2-fluorobenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 5-[5-[(4aR,7aR)-2-amino-3,4,4a,5,6,7-hexahydro-3-methyl-4-oxo-6-phenyl-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]-2-thienyl]-2-fluoro- [ACD/Index Name]
10W

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 616.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 326.3±34.3 °C
Index of Refraction: 1.717
Molar Refractivity: 124.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 8.56
ACD/KOC (pH 5.5): 80.82
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 85.83
ACD/KOC (pH 7.4): 810.59
Polar Surface Area: 111 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 58.7±7.0 dyne/cm
Molar Volume: 315.1±7.0 cm3

Click to predict properties on the Chemicalize site






Advertisement