ChemSpider 2D Image | 3'-{[(4-Bromo-1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-N-[(1S)-1-phenyl-2-(1-pyrrolidinyl)ethyl]-2',4'-dihydro-5'H-spiro[cyclopropane-1,6'-pyrrolo[3,4-c]pyrazole]-5'-carboxamide | C26H30BrN7O2

3'-{[(4-Bromo-1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-N-[(1S)-1-phenyl-2-(1-pyrrolidinyl)ethyl]-2',4'-dihydro-5'H-spiro[cyclopropane-1,6'-pyrrolo[3,4-c]pyrazole]-5'-carboxamide

  • Molecular FormulaC26H30BrN7O2
  • Average mass552.466 Da
  • Monoisotopic mass551.164429 Da
  • ChemSpider ID35035639

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3'-{[(4-Bromo-1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-N-[(1S)-1-phenyl-2-(1-pyrrolidinyl)ethyl]-2',4'-dihydro-5'H-spiro[cyclopropane-1,6'-pyrrolo[3,4-c]pyrazole]-5'-carboxamide [ACD/IUPAC Name]
3'-{[(4-Bromo-1-Methyl-1h-Pyrrol-2-Yl)carbonyl]amino}-N-[(1s)-1-Phenyl-2-(Pyrrolidin-1-Yl)ethyl]-1',4'-Dihydro-5'h-Spiro[cyclopropane-1,6'-Pyrrolo[3,4-C]pyrazole]-5'-Carboxamide
Spiro[cyclopropane-1,6'(5'H)-pyrrolo[3,4-c]pyrazole]-5'-carboxamide, 3'-[[(4-bromo-1-methyl-1H-pyrrol-2-yl)carbonyl]amino]-2',4'-dihydro-N-[(1S)-1-phenyl-2-(1-pyrrolidinyl)ethyl]- [ACD/Index Name]
82B

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

Density: 1.6±0.1 g/cm3
Boiling Point: 693.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 373.3±31.5 °C
Index of Refraction: 1.759
Molar Refractivity: 140.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.49
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 1.80
ACD/KOC (pH 7.4): 22.03
Polar Surface Area: 98 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 65.3±7.0 dyne/cm
Molar Volume: 342.3±7.0 cm3

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