ChemSpider 2D Image | 5'-{[(3S)-3-Amino-1-pyrrolidinyl]carbonyl}-3-fluoro-2'-(6-fluoro-1-methyl-1H-indol-5-yl)-4-biphenylcarbonitrile | C27H22F2N4O

5'-{[(3S)-3-Amino-1-pyrrolidinyl]carbonyl}-3-fluoro-2'-(6-fluoro-1-methyl-1H-indol-5-yl)-4-biphenylcarbonitrile

  • Molecular FormulaC27H22F2N4O
  • Average mass456.487 Da
  • Monoisotopic mass456.176178 Da
  • ChemSpider ID129111609

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[1,1'-Biphenyl]-4-carbonitrile, 5'-[[(3S)-3-amino-1-pyrrolidinyl]carbonyl]-3-fluoro-2'-(6-fluoro-1-methyl-1H-indol-5-yl)- [ACD/Index Name]
5'-{[(3S)-3-Amino-1-pyrrolidinyl]carbonyl}-3-fluor-2'-(6-fluor-1-methyl-1H-indol-5-yl)-4-biphenylcarbonitril [German] [ACD/IUPAC Name]
5'-{[(3S)-3-Amino-1-pyrrolidinyl]carbonyl}-3-fluoro-2'-(6-fluoro-1-methyl-1H-indol-5-yl)-4-biphenylcarbonitrile [ACD/IUPAC Name]
5'-{[(3S)-3-Amino-1-pyrrolidinyl]carbonyl}-3-fluoro-2'-(6-fluoro-1-méthyl-1H-indol-5-yl)-4-biphénylcarbonitrile [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 655.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 350.5±31.5 °C
Index of Refraction: 1.662
Molar Refractivity: 126.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.24
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 46.10
ACD/KOC (pH 7.4): 393.23
Polar Surface Area: 75 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 49.1±7.0 dyne/cm
Molar Volume: 341.6±7.0 cm3

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