ChemSpider 2D Image | 3-{(S)-Cyclopropyl[2-(cyclopropylmethyl)-5-{[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl}-6-hydroxy-4-oxo-1(4H)-pyrimidinyl]methyl}benzonitrile | C31H27FN4O4S

3-{(S)-Cyclopropyl[2-(cyclopropylmethyl)-5-{[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl}-6-hydroxy-4-oxo-1(4H)-pyrimidinyl]methyl}benzonitrile

  • Molecular FormulaC31H27FN4O4S
  • Average mass570.634 Da
  • Monoisotopic mass570.173706 Da
  • ChemSpider ID129099813

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-{(S)-Cyclopropyl[2-(cyclopropylmethyl)-5-{[4-(6-fluor-2-methyl-3-pyridinyl)phenyl]sulfonyl}-6-hydroxy-4-oxo-1(4H)-pyrimidinyl]methyl}benzonitril [German] [ACD/IUPAC Name]
3-{(S)-Cyclopropyl[2-(cyclopropylmethyl)-5-{[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl}-6-hydroxy-4-oxo-1(4H)-pyrimidinyl]methyl}benzonitrile [ACD/IUPAC Name]
3-{(S)-Cyclopropyl[2-(cyclopropylméthyl)-5-{[4-(6-fluoro-2-méthyl-3-pyridinyl)phényl]sulfonyl}-6-hydroxy-4-oxo-1(4H)-pyrimidinyl]méthyl}benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3-[(S)-cyclopropyl[2-(cyclopropylmethyl)-5-[[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl]-6-hydroxy-4-oxo-1(4H)-pyrimidinyl]methyl]- [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: 730.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.9±3.0 kJ/mol
Flash Point: 395.4±35.7 °C
Index of Refraction: 1.707
Molar Refractivity: 153.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 10.29
ACD/KOC (pH 5.5): 93.46
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.61
Polar Surface Area: 132 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 58.5±7.0 dyne/cm
Molar Volume: 393.5±7.0 cm3

Click to predict properties on the Chemicalize site


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