ChemSpider 2D Image | 5-Amino-1-[(2s,4r)-6-(2-butynoyl)-6-azaspiro[3.4]oct-2-yl]-1'-[2-methoxy-5-(trifluoromethyl)benzyl]-1H,1'H-3,4'-bipyrazole-4-carboxamide | C27H28F3N7O3

5-Amino-1-[(2s,4r)-6-(2-butynoyl)-6-azaspiro[3.4]oct-2-yl]-1'-[2-methoxy-5-(trifluoromethyl)benzyl]-1H,1'H-3,4'-bipyrazole-4-carboxamide

  • Molecular FormulaC27H28F3N7O3
  • Average mass555.552 Da
  • Monoisotopic mass555.220581 Da
  • ChemSpider ID129089074

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[3,4'-Bi-1H-pyrazole]-4-carboxamide, 5-amino-1'-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-[6-(1-oxo-2-butyn-1-yl)-6-azaspiro[3.4]oct-2-yl]- [ACD/Index Name]
5-Amino-1-[(2s,4r)-6-(2-butynoyl)-6-azaspiro[3.4]oct-2-yl]-1'-[2-methoxy-5-(trifluormethyl)benzyl]-1H,1'H-3,4'-bipyrazol-4-carboxamid [German] [ACD/IUPAC Name]
5-Amino-1-[(2s,4r)-6-(2-butynoyl)-6-azaspiro[3.4]oct-2-yl]-1'-[2-methoxy-5-(trifluoromethyl)benzyl]-1H,1'H-3,4'-bipyrazole-4-carboxamide [ACD/IUPAC Name]
5-Amino-1-[(2s,4r)-6-(2-butynoyl)-6-azaspiro[3.4]oct-2-yl]-1'-[2-méthoxy-5-(trifluorométhyl)benzyl]-1H,1'H-3,4'-bipyrazole-4-carboxamide [French] [ACD/IUPAC 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: 727.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.2±3.0 kJ/mol
Flash Point: 393.8±35.7 °C
Index of Refraction: 1.659
Molar Refractivity: 139.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.22
ACD/KOC (pH 5.5): 737.41
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.23
ACD/KOC (pH 7.4): 737.45
Polar Surface Area: 134 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 54.0±7.0 dyne/cm
Molar Volume: 378.0±7.0 cm3

Click to predict properties on the Chemicalize site


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