API and parent drug

Aprepitant

CAS 170729-80-3 · C23H21F7N4O3 · 24 related records

01API identity and structure

2D structurePubChem CID 135413536
2D structure: Aprepitant, CAS 170729-80-3
Structure of Aprepitant (CAS 170729-80-3). LazyChem record. Source identity: PubChem CID 135413536. Confirm the identifiers before analytical use.Download structure image
API / medicine nameAprepitant
CAS RN170729-80-3
PubChem CID135413536
Molecular formulaC23H21F7N4O3
Molecular weight534.4 g/mol
IUPAC name3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
Defined stereocentres3
Unassigned stereocentres0
SMILESC[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NNC(=O)N3)C4=CC=C(C=C4)F
InChINot listed
InChIKeyATALOFNDEOCMKK-OITMNORJSA-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

8 records

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.

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 170729-80-3 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Sources