ChemSpider 2D Image | 4-[5-(3-Chloro-2-fluorophenyl)-2-{2-[(3S)-3-hydroxy-1-piperidinyl]-4-methoxy-5-pyrimidinyl}-3-isopropyl-6-oxo-3,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-4-yl]benzonitrile | C31H29ClFN7O3

4-[5-(3-Chloro-2-fluorophenyl)-2-{2-[(3S)-3-hydroxy-1-piperidinyl]-4-methoxy-5-pyrimidinyl}-3-isopropyl-6-oxo-3,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-4-yl]benzonitrile

  • Molecular FormulaC31H29ClFN7O3
  • Average mass602.058 Da
  • Monoisotopic mass601.200439 Da
  • ChemSpider ID58903710

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

4-[5-(3-Chlor-2-fluorphenyl)-2-{2-[(3S)-3-hydroxy-1-piperidinyl]-4-methoxy-5-pyrimidinyl}-3-isopropyl-6-oxo-3,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-4-yl]benzonitril [German] [ACD/IUPAC Name]
4-[5-(3-Chloro-2-fluorophenyl)-2-{2-[(3S)-3-hydroxy-1-piperidinyl]-4-methoxy-5-pyrimidinyl}-3-isopropyl-6-oxo-3,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-4-yl]benzonitrile [ACD/IUPAC Name]
4-[5-(3-Chloro-2-fluorophényl)-2-{2-[(3S)-3-hydroxy-1-pipéridinyl]-4-méthoxy-5-pyrimidinyl}-3-isopropyl-6-oxo-3,4,5,6-tétrahydropyrrolo[3,4-d]imidazol-4-yl]benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[5-(3-chloro-2-fluorophenyl)-3,4,5,6-tetrahydro-2-[2-[(3S)-3-hydroxy-1-piperidinyl]-4-methoxy-5-pyrimidinyl]-3-(1-methylethyl)-6-oxopyrrolo[3,4-d]imidazol-4-yl]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 836.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.5±3.0 kJ/mol
Flash Point: 459.9±37.1 °C
Index of Refraction: 1.702
Molar Refractivity: 160.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 796.25
ACD/KOC (pH 5.5): 3797.43
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1084.30
ACD/KOC (pH 7.4): 5171.16
Polar Surface Area: 120 Å2
Polarizability: 63.5±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 413.5±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement