Found 1 result

Search term: MRHUCFAJTNKMCG-DHUJRADRSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (3S)-N-[3-(4-Fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(2-pyrimidinyl)phenyl]-1-piperazinyl}ethyl)-3-pyrrolidinecarboxamide | C35H35FN8O2S

(3S)-N-[3-(4-Fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(2-pyrimidinyl)phenyl]-1-piperazinyl}ethyl)-3-pyrrolidinecarboxamide

  • Molecular FormulaC35H35FN8O2S
  • Average mass650.768 Da
  • Monoisotopic mass650.258789 Da
  • ChemSpider ID90657825

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-N-[3-(4-Fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(2-pyrimidinyl)phenyl]-1-piperazinyl}ethyl)-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
(3S)-N-[3-(4-Fluorophényl)-1H-indazol-5-yl]-3-(méthylsulfanyl)-1-(2-oxo-2-{4-[4-(2-pyrimidinyl)phényl]-1-pipérazinyl}éthyl)-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
(3S)-N-[3-(4-Fluorphenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(2-pyrimidinyl)phenyl]-1-piperazinyl}ethyl)-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylthio)-1-[2-oxo-2-[4-[4-(2-pyrimidinyl)phenyl]-1-piperazinyl]ethyl]-, (3S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 879.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 127.8±3.0 kJ/mol
Flash Point: 485.5±34.3 °C
Index of Refraction: 1.728
Molar Refractivity: 180.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 49.54
ACD/KOC (pH 5.5): 272.48
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 569.24
ACD/KOC (pH 7.4): 3130.92
Polar Surface Area: 136 Å2
Polarizability: 71.7±0.5 10-24cm3
Surface Tension: 82.9±5.0 dyne/cm
Molar Volume: 454.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement