ChemSpider 2D Image | Ethyl N-{2-chloro-4-[5-(5-{[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl}-1H-pyrrol-3-yl)-1H-pyrazol-4-yl]benzyl}glycinate | C27H26Cl2FN5O4

Ethyl N-{2-chloro-4-[5-(5-{[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl}-1H-pyrrol-3-yl)-1H-pyrazol-4-yl]benzyl}glycinate

  • Molecular FormulaC27H26Cl2FN5O4
  • Average mass574.431 Da
  • Monoisotopic mass573.134583 Da
  • ChemSpider ID35035877

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Ethyl N-{2-chloro-4-[5-(5-{[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl}-1H-pyrrol-3-yl)-1H-pyrazol-4-yl]benzyl}glycinate [ACD/IUPAC Name]
Ethyl-N-{2-chlor-4-[5-(5-{[(1S)-1-(3-chlor-4-fluorphenyl)-2-hydroxyethyl]carbamoyl}-1H-pyrrol-3-yl)-1H-pyrazol-4-yl]benzyl}glycinat [German] [ACD/IUPAC Name]
Glycine, N-[[2-chloro-4-[5-[5-[[[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]carbonyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]phenyl]methyl]-, ethyl ester [ACD/Index Name]
N-{2-Chloro-4-[5-(5-{[(1S)-1-(3-chloro-4-fluorophényl)-2-hydroxyéthyl]carbamoyl}-1H-pyrrol-3-yl)-1H-pyrazol-4-yl]benzyl}glycinate d'éthyle [French] [ACD/IUPAC Name]
EK6

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

Density: 1.4±0.1 g/cm3
Boiling Point: 795.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.3±3.0 kJ/mol
Flash Point: 435.0±32.9 °C
Index of Refraction: 1.630
Molar Refractivity: 145.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 224.82
ACD/KOC (pH 5.5): 1188.71
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 733.99
ACD/KOC (pH 7.4): 3880.96
Polar Surface Area: 132 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 408.4±3.0 cm3

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