Ubrogepant
(3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
Molecular Identity
Ubrogepant
(3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
PubChem CID: 68748835
Ubrogepant is an oral CGRP (Calcitonin Gene-Related Peptide Receptor ) antagonist used in the acute treatment of migraine with or without aura.
2D Structure
Properties
C29H26F3N5O3
Molecular Formula
549.50
Molecular Weight
g/mol
549.1988
Exact Mass
Da
3.1
XLogP
Drug-like (Lipinski: < 5)
104
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
8
H-Bond Acceptors
1000
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Ubrogepant1374248-77-7UbrelvyMK-1602Ubrogepant anhydrousAD0O8X2QJRDTXSID00160178(3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide(6S)-N-[(3S,5S,6R)-6-Methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxamideUbrogepantum(3S)-N-((3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl)-2-oxospiro(1H-pyrrolo(2,3-b)pyridine-3,6'-5,7-dihydrocyclopenta(b)pyridine)-3'-carboxamide(6S)-N-((3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl)-2'-oxo-1',2',5,7-tetrahydrospiro(cyclopenta(b)pyridine-6,3'-pyrrolo(2,3-b)pyridine)-3-carboxamideRefChem:57097DTXCID9082669MFCD28386182
Data from PubChem (NCBI)
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