ChemSpider 2D Image | atogepant | C29H23F6N5O3

atogepant

  • Molecular FormulaC29H23F6N5O3
  • Average mass603.515 Da
  • Monoisotopic mass603.170532 Da
  • ChemSpider ID59718640
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(6S)-N-[(3S,5S,6R)-6-Methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)-3-piperidinyl]-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxamide [ACD/IUPAC Name]
(6S)-N-[(3S,5S,6R)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxamide
1374248-81-3 [RN]
7CRV8RR151
atogepant [Spanish] [INN]
atogépant [French] [INN]
atogepantum [INN]
Qulipta [Trade name]
Spiro[6H-cyclopenta[b]pyridine-6,3'-[3H]pyrrolo[2,3-b]pyridine]-3-carboxamide, 1',2',5,7-tetrahydro-N-[(3S,5S,6R)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)-3-piperidinyl]-2'-ox o-, (6S)- [ACD/Index Name]
More...

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

10510 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 693.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 373.5±31.5 °C
Index of Refraction: 1.624
Molar Refractivity: 138.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 177.85
ACD/KOC (pH 5.5): 1416.39
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 179.26
ACD/KOC (pH 7.4): 1427.64
Polar Surface Area: 104 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 63.6±5.0 dyne/cm
Molar Volume: 390.9±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement