ChemSpider 2D Image | 4-({4-[(cis-4-Hydroxy-4-methylcyclohexyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)-N,N-dimethyl-3-{[(2R)-1,1,1-trifluoro-2-propanyl]oxy}benzamide | C25H30F3N5O4

4-({4-[(cis-4-Hydroxy-4-methylcyclohexyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)-N,N-dimethyl-3-{[(2R)-1,1,1-trifluoro-2-propanyl]oxy}benzamide

  • Molecular FormulaC25H30F3N5O4
  • Average mass521.532 Da
  • Monoisotopic mass521.224976 Da
  • ChemSpider ID128441021

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

4-({4-[(cis-4-Hydroxy-4-methylcyclohexyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)-N,N-dimethyl-3-{[(2R)-1,1,1-trifluor-2-propanyl]oxy}benzamid [German] [ACD/IUPAC Name]
4-({4-[(cis-4-Hydroxy-4-methylcyclohexyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)-N,N-dimethyl-3-{[(2R)-1,1,1-trifluoro-2-propanyl]oxy}benzamide [ACD/IUPAC Name]
4-({4-[(cis-4-Hydroxy-4-méthylcyclohexyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)-N,N-diméthyl-3-{[(2R)-1,1,1-trifluoro-2-propanyl]oxy}benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[[4-[(cis-4-hydroxy-4-methylcyclohexyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethyl-3-[(1R)-2,2,2-trifluoro-1-methylethoxy]- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4476105/

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.605
Molar Refractivity: 132.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 26.76
ACD/KOC (pH 5.5): 201.67
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 199.50
ACD/KOC (pH 7.4): 1503.30
Polar Surface Area: 113 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 385.4±3.0 cm3

Click to predict properties on the Chemicalize site


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