API and parent drug

Rimegepant

CAS 1289023-67-1 · C28H28F2N6O3 · 7 related records

01API identity and structure

2D structurePubChem CID 51049968
2D structure: Rimegepant, CAS 1289023-67-1
Structure of Rimegepant (CAS 1289023-67-1). LazyChem record. Source identity: PubChem CID 51049968. Confirm the identifiers before analytical use.Download structure image
API / medicine nameRimegepant
CAS RN1289023-67-1
PubChem CID51049968
Molecular formulaC28H28F2N6O3
Molecular weight534.6 g/mol
IUPAC name[(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
Defined stereocentres3
Unassigned stereocentres0
SMILESC1C[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
InChINot listed
InChIKeyKRNAOFGYEFKHPB-ANJVHQHFSA-N

02Stereochemistry

The published structure contains 3 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres32D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 8Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

03Structural nitrosamine screen

Record-level resultNo candidate is published

No record-level structural candidate is currently published for this identity.

This result does not predict manufacturing conditions, formation, analytical findings or absence of risk. A process-specific assessment is required.

04India status for this compound

The result below applies only to this exact compound identity and CAS number.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESNo exact reviewed identity entry was found. Generic, class, analogue, salt and isomer provisions were not evaluated. Confirm the current official schedule before a regulatory decision.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 1289023-67-1 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Sources