ChemSpider 2D Image | (7R)-N-{(1R)-1-[5-(Ethylsulfonyl)-2-pyridinyl]ethyl}-7-isopropyl-6-[4-(trifluoromethyl)benzyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide | C28H31F3N4O3S

(7R)-N-{(1R)-1-[5-(Ethylsulfonyl)-2-pyridinyl]ethyl}-7-isopropyl-6-[4-(trifluoromethyl)benzyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide

  • Molecular FormulaC28H31F3N4O3S
  • Average mass560.631 Da
  • Monoisotopic mass560.206909 Da
  • ChemSpider ID129017380

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(7R)-N-{(1R)-1-[5-(Ethylsulfonyl)-2-pyridinyl]ethyl}-7-isopropyl-6-[4-(trifluormethyl)benzyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-carboxamid [German] [ACD/IUPAC Name]
(7R)-N-{(1R)-1-[5-(Ethylsulfonyl)-2-pyridinyl]ethyl}-7-isopropyl-6-[4-(trifluoromethyl)benzyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide [ACD/IUPAC Name]
(7R)-N-{(1R)-1-[5-(Éthylsulfonyl)-2-pyridinyl]éthyl}-7-isopropyl-6-[4-(trifluorométhyl)benzyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide [French] [ACD/IUPAC Name]
5H-Pyrrolo[3,4-b]pyridine-3-carboxamide, N-[(1R)-1-[5-(ethylsulfonyl)-2-pyridinyl]ethyl]-6,7-dihydro-7-(1-methylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-, (7R)- [ACD/Index 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: 667.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.2±3.0 kJ/mol
Flash Point: 357.7±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 142.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 73.78
ACD/KOC (pH 5.5): 739.95
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 79.59
ACD/KOC (pH 7.4): 798.24
Polar Surface Area: 101 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 436.5±3.0 cm3

Click to predict properties on the Chemicalize site


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