ChemSpider 2D Image | (3R,5S,6E)-7-{4-(4-Fluorophenyl)-6-isopropyl-2-[methyl(1-methyl-1H-1,2,4-triazol-5-yl)amino]-5-pyrimidinyl}-3,5-dihydroxy-6-heptenoic acid | C24H29FN6O4

(3R,5S,6E)-7-{4-(4-Fluorophenyl)-6-isopropyl-2-[methyl(1-methyl-1H-1,2,4-triazol-5-yl)amino]-5-pyrimidinyl}-3,5-dihydroxy-6-heptenoic acid

  • Molecular FormulaC24H29FN6O4
  • Average mass484.523 Da
  • Monoisotopic mass484.223419 Da
  • ChemSpider ID24693917

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,5S,6E)-7-{4-(4-Fluorophenyl)-6-isopropyl-2-[methyl(1-methyl-1H-1,2,4-triazol-5-yl)amino]-5-pyrimidinyl}-3,5-dihydroxy-6-heptenoic acid [ACD/IUPAC Name]
(3R,5S,6E)-7-{4-(4-Fluorphenyl)-6-isopropyl-2-[methyl(1-methyl-1H-1,2,4-triazol-5-yl)amino]-5-pyrimidinyl}-3,5-dihydroxy-6-heptensäure [German] [ACD/IUPAC Name]
6-Heptenoic acid, 7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(1-methyl-1H-1,2,4-triazol-5-yl)amino]-5-pyrimidinyl]-3,5-dihydroxy-, (3R,5S,6E)- [ACD/Index Name]
Acide (3R,5S,6E)-7-{4-(4-fluorophényl)-6-isopropyl-2-[méthyl(1-méthyl-1H-1,2,4-triazol-5-yl)amino]-5-pyrimidinyl}-3,5-dihydroxy-6-hepténoïque [French] [ACD/IUPAC Name]
BMS-644950
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL468169/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 776.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.6±3.0 kJ/mol
Flash Point: 423.5±35.7 °C
Index of Refraction: 1.626
Molar Refractivity: 128.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 0.58
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.74
ACD/LogD (pH 7.4): -1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 137 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 361.9±7.0 cm3

Click to predict properties on the Chemicalize site


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