ChemSpider 2D Image | 1-{5-[(4R,6S,7R)-6-Amino-7-(2,5-difluorophenyl)-4-oxepanyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-2(4H)-yl}-2-methyl-2-propanol | C21H28F2N4O2

1-{5-[(4R,6S,7R)-6-Amino-7-(2,5-difluorophenyl)-4-oxepanyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-2(4H)-yl}-2-methyl-2-propanol

  • Molecular FormulaC21H28F2N4O2
  • Average mass406.469 Da
  • Monoisotopic mass406.218048 Da
  • ChemSpider ID58906436

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-{5-[(4R,6S,7R)-6-Amino-7-(2,5-difluorophenyl)-4-oxepanyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-2(4H)-yl}-2-methyl-2-propanol [ACD/IUPAC Name]
1-{5-[(4R,6S,7R)-6-Amino-7-(2,5-difluorophényl)-4-oxépanyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-2(4H)-yl}-2-méthyl-2-propanol [French] [ACD/IUPAC Name]
1-{5-[(4R,6S,7R)-6-Amino-7-(2,5-difluorphenyl)-4-oxepanyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-2(4H)-yl}-2-methyl-2-propanol [German] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrazole-2(4H)-ethanol, 5-[(4R,6S,7R)-6-amino-7-(2,5-difluorophenyl)-4-oxepanyl]-5,6-dihydro-α,α-dimethyl- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 523.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 270.1±30.1 °C
Index of Refraction: 1.630
Molar Refractivity: 104.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): -0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.76
Polar Surface Area: 77 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 292.7±7.0 cm3

Click to predict properties on the Chemicalize site


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