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Molecule record

[(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

C28H28F2N6O3

534.57 g/mol

Loading structure

Molecular properties

Formula
C28H28F2N6O3
Molar mass
534.57 g·mol−1
Exact mass
534.2191 Da
17
PubChem CID
51049968

Functional groups

Alkane / alkyl carbon
Amide
Aromatic ring
Aryl halide
Ester
Ether
Primary amine
Tertiary amine

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • 1289023-67-1
  • 880-367-9
  • 997WVV895X
  • BHV-3000
  • BMS-927711
  • BMS-927711(Rimegepant)
  • BMS927711
  • C28H28F2N6O3
Show all 24 synonyms
  • CHEMBL2178422
  • DTXCID1078494
  • DTXSID70156003
  • RIMEGEPANT [INN]
  • RIMEGEPANT [MI]
  • RIMEGEPANT [USAN]
  • RIMEGEPANT [WHO-DD]
  • RefChem:57235
  • Rimegepant
  • Rimegepant (USAN/INN)
  • Rimegepant [USAN:INN]
  • UNII-997WVV895X
  • Vydura
  • orb1222774
  • orb1302712
  • rimegepantum

Structure identifiers

Canonical SMILES
N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F
Isomeric 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=C6
InChI
InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1
InChIKey
KRNAOFGYEFKHPB-ANJVHQHFSA-N
PubChem CID
51049968

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for [(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; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for [(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; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record