ChemSpider 2D Image | 4-Methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-{[2-(3-pyridinyl)-4(3H)-pyrimidinylidene]amino}benzenecarboximidic acid | C28H22F3N7O

4-Methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-{[2-(3-pyridinyl)-4(3H)-pyrimidinylidene]amino}benzenecarboximidic acid

  • Molecular FormulaC28H22F3N7O
  • Average mass529.516 Da
  • Monoisotopic mass529.183777 Da
  • ChemSpider ID57267594

More details:

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

4-Methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluormethyl)phenyl]-3-{[2-(3-pyridinyl)-4(3H)-pyrimidinyliden]amino}benzolcarboximidsäure [German] [ACD/IUPAC Name]
4-Methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-{[2-(3-pyridinyl)-4(3H)-pyrimidinylidene]amino}benzenecarboximidic acid [ACD/IUPAC Name]
Acide 4-méthyl-N-[3-(4-méthyl-1H-imidazol-1-yl)-5-(trifluorométhyl)phényl]-3-{[2-(3-pyridinyl)-4(3H)-pyrimidinylidène]amino}benzènecarboximidique [French] [ACD/IUPAC Name]
Benzenecarboximidic acid, 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[2-(3-pyridinyl)-4(3H)-pyrimidinylidene]amino]- [ACD/Index Name]
NILOTINIB-D6

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

Density: 1.4±0.1 g/cm3
Boiling Point: 752.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.1±3.0 kJ/mol
Flash Point: 409.0±35.7 °C
Index of Refraction: 1.650
Molar Refractivity: 141.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 61.97
ACD/KOC (pH 5.5): 330.81
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 16.21
ACD/KOC (pH 7.4): 86.55
Polar Surface Area: 100 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 388.7±7.0 cm3

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