ChemSpider 2D Image | (1-{[(2S)-4,4-Difluoro-1-(1H-indol-6-ylcarbonyl)-2-pyrrolidinyl]methyl}-1H-1,2,3-triazol-4-yl)(1-pyrrolidinyl)methanone | C21H22F2N6O2

(1-{[(2S)-4,4-Difluoro-1-(1H-indol-6-ylcarbonyl)-2-pyrrolidinyl]methyl}-1H-1,2,3-triazol-4-yl)(1-pyrrolidinyl)methanone

  • Molecular FormulaC21H22F2N6O2
  • Average mass428.435 Da
  • Monoisotopic mass428.177216 Da
  • ChemSpider ID71077764

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1-{[(2S)-4,4-Difluor-1-(1H-indol-6-ylcarbonyl)-2-pyrrolidinyl]methyl}-1H-1,2,3-triazol-4-yl)(1-pyrrolidinyl)methanon [German] [ACD/IUPAC Name]
(1-{[(2S)-4,4-Difluoro-1-(1H-indol-6-ylcarbonyl)-2-pyrrolidinyl]methyl}-1H-1,2,3-triazol-4-yl)(1-pyrrolidinyl)methanone [ACD/IUPAC Name]
(1-{[(2S)-4,4-Difluoro-1-(1H-indol-6-ylcarbonyl)-2-pyrrolidinyl]méthyl}-1H-1,2,3-triazol-4-yl)(1-pyrrolidinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [1-[[(2S)-4,4-difluoro-1-(1H-indol-6-ylcarbonyl)-2-pyrrolidinyl]methyl]-1H-1,2,3-triazol-4-yl]-1-pyrrolidinyl- [ACD/Index Name]
((2S)-4,4-difluoro-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}tetrahydro-1H-pyrrol-1-yl)(1H-indol-6-yl)methanone

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

Density: 1.5±0.1 g/cm3
Boiling Point: 689.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 371.0±34.3 °C
Index of Refraction: 1.711
Molar Refractivity: 109.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.34
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.20
ACD/KOC (pH 5.5): 39.70
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.20
ACD/KOC (pH 7.4): 39.70
Polar Surface Area: 87 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 60.0±7.0 dyne/cm
Molar Volume: 280.1±7.0 cm3

Click to predict properties on the Chemicalize site


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