ChemSpider 2D Image | 5-{[4-(4-{[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl}-2-(tetrahydro-2H-pyran-4-ylmethoxy)nicotinamide | C45H50ClN7O7S

5-{[4-(4-{[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl}-2-(tetrahydro-2H-pyran-4-ylmethoxy)nicotinamide

  • Molecular FormulaC45H50ClN7O7S
  • Average mass868.439 Da
  • Monoisotopic mass867.318115 Da
  • ChemSpider ID76741056

More details:

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

3-Pyridinecarboxamide, 5-[[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]sulfonyl]-2-[(tetrahydro-2H-pyran-4-yl)met hoxy]- [ACD/Index Name]
5-{[4-(4-{[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl}-2-(tetrahydro-2H-pyran-4-ylmethoxy)nicotinamide [ACD/IUPAC Name]
5-{[4-(4-{[2-(4-Chlorophényl)-4,4-diméthyl-1-cyclohexén-1-yl]méthyl}-1-pipérazinyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl}-2-(tétrahydro-2H-pyran-4-ylméthoxy)nicotinamide [French] [ACD/IUPAC Name]
5-{[4-(4-{[2-(4-Chlorphenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl}-2-(tetrahydro-2H-pyran-4-ylmethoxy)nicotinamid [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.632
Molar Refractivity: 232.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 9.61
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 576.80
ACD/KOC (pH 5.5): 697.16
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 1226.88
ACD/KOC (pH 7.4): 1482.91
Polar Surface Area: 190 Å2
Polarizability: 92.2±0.5 10-24cm3
Surface Tension: 58.2±3.0 dyne/cm
Molar Volume: 652.4±3.0 cm3

Click to predict properties on the Chemicalize site


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