ChemSpider 2D Image | 1-[(1S,2S,4S)-2-Cyano-4-(3-fluoro-1-azetidinyl)cyclohexyl]-3-{[4-(trifluoromethyl)phenyl]amino}-1H-pyrazole-4-carboxamide | C21H22F4N6O

1-[(1S,2S,4S)-2-Cyano-4-(3-fluoro-1-azetidinyl)cyclohexyl]-3-{[4-(trifluoromethyl)phenyl]amino}-1H-pyrazole-4-carboxamide

  • Molecular FormulaC21H22F4N6O
  • Average mass450.433 Da
  • Monoisotopic mass450.179108 Da
  • ChemSpider ID58890834

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-[(1S,2S,4S)-2-Cyan-4-(3-fluor-1-azetidinyl)cyclohexyl]-3-{[4-(trifluormethyl)phenyl]amino}-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
1-[(1S,2S,4S)-2-Cyano-4-(3-fluoro-1-azetidinyl)cyclohexyl]-3-{[4-(trifluoromethyl)phenyl]amino}-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
1-[(1S,2S,4S)-2-Cyano-4-(3-fluoro-1-azétidinyl)cyclohexyl]-3-{[4-(trifluorométhyl)phényl]amino}-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrazole-4-carboxamide, 1-[(1S,2S,4S)-2-cyano-4-(3-fluoro-1-azetidinyl)cyclohexyl]-3-[[4-(trifluoromethyl)phenyl]amino]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 631.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 335.8±31.5 °C
Index of Refraction: 1.652
Molar Refractivity: 107.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 1.57
ACD/KOC (pH 5.5): 18.76
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 32.17
ACD/KOC (pH 7.4): 384.19
Polar Surface Area: 100 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 295.1±7.0 cm3

Click to predict properties on the Chemicalize site


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