ChemSpider 2D Image | 4-[3-(Cyanomethyl)-3-(3',5'-dimethyl-1H,1'H-4,4'-bipyrazol-1-yl)-1-azetidinyl]-2,5-difluoro-N-[(2S)-1,1,1-trifluoro-2-propanyl]benzamide | C23H22F5N7O

4-[3-(Cyanomethyl)-3-(3',5'-dimethyl-1H,1'H-4,4'-bipyrazol-1-yl)-1-azetidinyl]-2,5-difluoro-N-[(2S)-1,1,1-trifluoro-2-propanyl]benzamide

  • Molecular FormulaC23H22F5N7O
  • Average mass507.459 Da
  • Monoisotopic mass507.180603 Da
  • ChemSpider ID115010428

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-[3-(Cyanmethyl)-3-(3',5'-dimethyl-1H,1'H-4,4'-bipyrazol-1-yl)-1-azetidinyl]-2,5-difluor-N-[(2S)-1,1,1-trifluor-2-propanyl]benzamid [German] [ACD/IUPAC Name]
4-[3-(Cyanomethyl)-3-(3',5'-dimethyl-1H,1'H-4,4'-bipyrazol-1-yl)-1-azetidinyl]-2,5-difluoro-N-[(2S)-1,1,1-trifluoro-2-propanyl]benzamide [ACD/IUPAC Name]
4-[3-(Cyanométhyl)-3-(3',5'-diméthyl-1H,1'H-4,4'-bipyrazol-1-yl)-1-azétidinyl]-2,5-difluoro-N-[(2S)-1,1,1-trifluoro-2-propanyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[3-(cyanomethyl)-3-(3',5'-dimethyl[4,4'-bi-1H-pyrazol]-1-yl)-1-azetidinyl]-2,5-difluoro-N-[(1S)-2,2,2-trifluoro-1-methylethyl]- [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: 650.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 347.0±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 121.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.03
ACD/KOC (pH 5.5): 876.54
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 91.91
ACD/KOC (pH 7.4): 885.01
Polar Surface Area: 103 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 44.4±7.0 dyne/cm
Molar Volume: 345.4±7.0 cm3

Click to predict properties on the Chemicalize site


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