ChemSpider 2D Image | N-[(5R,6S)-6-Methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3-piperidinyl]-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxamide | C29H26F3N5O3

N-[(5R,6S)-6-Methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3-piperidinyl]-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxamide

  • Molecular FormulaC29H26F3N5O3
  • Average mass549.544 Da
  • Monoisotopic mass549.198792 Da
  • ChemSpider ID68025113

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

N-[(5R,6S)-6-Methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3-piperidinyl]-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxamide [ACD/IUPAC Name]
Spiro[6H-cyclopenta[b]pyridine-6,3'-[3H]pyrrolo[2,3-b]pyridine]-3-carboxamide, 1',2',5,7-tetrahydro-N-[(5R,6S)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3-piperidinyl]-2'-oxo- [ACD/Index Name]
Ubrogepant [INN] [USAN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 729.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.5±3.0 kJ/mol
Flash Point: 394.9±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 137.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 100.05
ACD/KOC (pH 5.5): 938.24
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.87
ACD/KOC (pH 7.4): 945.93
Polar Surface Area: 104 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 67.2±5.0 dyne/cm
Molar Volume: 377.8±5.0 cm3

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