Rimegepant
[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
Molecular Identity
Rimegepant
[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
PubChem CID: 51049968
2D Structure
Properties
C28H28F2N6O3
Molecular Formula
534.60
Molecular Weight
g/mol
534.2191
Exact Mass
Da
2.3
XLogP
Drug-like (Lipinski: < 5)
114
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
8
H-Bond Acceptors
891
Complexity
SMILES
Canonical SMILES
SMILES: C1CC(C2=C(C=CC=N2)C(C1C3=C(C(=CC=C3)F)F)N)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6Isomeric SMILES
SMILES: C1C[C@H](C2=C(C=CC=N2)[C@H]([C@@H]1C3=C(C(=CC=C3)F)F)N)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6Synonyms(20)
Rimegepant1289023-67-1BMS-927711BHV-3000997WVV895X(5S,6S,9R)-5-Amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl 4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylateDTXSID70156003(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-9-yl 4-{2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylaterimegepantum(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-5H,6H,7H,8H,9H-cyclohepta(b)pyridin-9-yl 4-(2-oxo-1H,2H,3H-imidazo(4,5-b)pyridin-1-yl)piperidine-1-carboxylate(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta(b)pyridin-9-yl 4-(2-oxo-2,3-dihydro-1H-imidazo(4,5-b)pyridin-1-yl)piperidine-1-carboxylateRefChem:57235DTXCID1078494880-367-9BMS 927711
Data from PubChem (NCBI)
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