ChemSpider 2D Image | cis-4-{4-[{(1S)-1-[6-(4-Fluoro-1H-pyrazol-1-yl)-3-pyridinyl]ethyl}(5-methyl-1H-pyrazol-3-yl)amino]-6-methyl-2-pyrimidinyl}-1-methoxycyclohexanecarboxamide | C27H32FN9O2

cis-4-{4-[{(1S)-1-[6-(4-Fluoro-1H-pyrazol-1-yl)-3-pyridinyl]ethyl}(5-methyl-1H-pyrazol-3-yl)amino]-6-methyl-2-pyrimidinyl}-1-methoxycyclohexanecarboxamide

  • Molecular FormulaC27H32FN9O2
  • Average mass533.601 Da
  • Monoisotopic mass533.266296 Da
  • ChemSpider ID88298245

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

cis-4-{4-[{(1S)-1-[6-(4-Fluor-1H-pyrazol-1-yl)-3-pyridinyl]ethyl}(5-methyl-1H-pyrazol-3-yl)amino]-6-methyl-2-pyrimidinyl}-1-methoxycyclohexancarboxamid [German] [ACD/IUPAC Name]
cis-4-{4-[{(1S)-1-[6-(4-Fluoro-1H-pyrazol-1-yl)-3-pyridinyl]ethyl}(5-methyl-1H-pyrazol-3-yl)amino]-6-methyl-2-pyrimidinyl}-1-methoxycyclohexanecarboxamide [ACD/IUPAC Name]
cis-4-{4-[{(1S)-1-[6-(4-Fluoro-1H-pyrazol-1-yl)-3-pyridinyl]éthyl}(5-méthyl-1H-pyrazol-3-yl)amino]-6-méthyl-2-pyrimidinyl}-1-méthoxycyclohexanecarboxamide [French] [ACD/IUPAC Name]
Cyclohexanecarboxamide, 4-[4-[[(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)-3-pyridinyl]ethyl](5-methyl-1H-pyrazol-3-yl)amino]-6-methyl-2-pyrimidinyl]-1-methoxy-, cis- [ACD/Index Name]
2097132-94-8 (free base)
Pralsetinib free base

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

Density: 1.4±0.1 g/cm3
Boiling Point: 801.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.5±3.0 kJ/mol
Flash Point: 438.5±34.3 °C
Index of Refraction: 1.686
Molar Refractivity: 144.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 2.31
ACD/KOC (pH 5.5): 25.52
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 42.83
ACD/KOC (pH 7.4): 473.33
Polar Surface Area: 141 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 53.8±7.0 dyne/cm
Molar Volume: 379.1±7.0 cm3

Click to predict properties on the Chemicalize site


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