API and parent drug

Lemborexant

CAS 1369764-02-2 · C22H20F2N4O2 · 3 related records

01API identity and structure

2D structurePubChem CID 56944144
2D structure: Lemborexant, CAS 1369764-02-2
Structure of Lemborexant (CAS 1369764-02-2). LazyChem record. Source identity: PubChem CID 56944144. Confirm the identifiers before analytical use.Download structure image
API / medicine nameLemborexant
CAS RN1369764-02-2
PubChem CID56944144
Molecular formulaC22H20F2N4O2
Molecular weight410.4 g/mol
IUPAC namecis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
Defined stereocentres2
Unassigned stereocentres0
SMILESCC1=NC(=NC=C1OC[C@]2(C[C@H]2C(=O)NC3=NC=C(C=C3)F)C4=CC(=CC=C4)F)C
InChINot listed
InChIKeyMUGXRYIUWFITCP-PGRDOPGGSA-N

02Stereochemistry

The published structure contains 2 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres22D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 4Before symmetry reduction

Published same-connectivity configurations

2 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 1369764-02-2 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Sources