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ChemSpider 2D Image | pexmetinib | C31H33FN6O3


  • Molecular FormulaC31H33FN6O3
  • Average mass556.630 Da
  • Monoisotopic mass556.259827 Da
  • ChemSpider ID32702049

More details:

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

1-(5-Fluor-2-{[1-(2-hydroxyethyl)-1H-indazol-5-yl]oxy}benzyl)-3-[1-(4-methylphenyl)-3-(2-methyl-2-propanyl)-1H-pyrazol-5-yl]harnstoff [German] [ACD/IUPAC Name]
1-(5-Fluoro-2-{[1-(2-hydroxyethyl)-1H-indazol-5-yl]oxy}benzyl)-3-[1-(4-methylphenyl)-3-(2-methyl-2-propanyl)-1H-pyrazol-5-yl]urea [ACD/IUPAC Name]
1-(5-Fluoro-2-{[1-(2-hydroxyéthyl)-1H-indazol-5-yl]oxy}benzyl)-3-[1-(4-méthylphényl)-3-(2-méthyl-2-propanyl)-1H-pyrazol-5-yl]urée [French] [ACD/IUPAC Name]
945614-12-0 [RN]
pexmetinib [INN]
pexmetinib [Spanish] [INN]
pexmétinib [INN]
pexmetinibum [Latin] [INN]
Urea, N-[3-(1,1-dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-[[5-fluoro-2-[[1-(2-hydroxyethyl)-1H-indazol-5-yl]oxy]phenyl]methyl]- [ACD/Index Name]

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

3750D0U8B5 [DBID]
UNII:3750D0U8B5 [DBID]
UNII-3750D0U8B5 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 694.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.8±3.0 kJ/mol
Flash Point: 373.6±31.5 °C
Index of Refraction: 1.635
Molar Refractivity: 155.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.81
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8148.98
ACD/KOC (pH 5.5): 21933.23
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 8152.32
ACD/KOC (pH 7.4): 21942.21
Polar Surface Area: 106 Å2
Polarizability: 61.7±0.5 10-24cm3
Surface Tension: 47.4±7.0 dyne/cm
Molar Volume: 434.4±7.0 cm3

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