Chemical identity

Relugolix Impurity 99

CAS not listed · C26H26F2N6O2S

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-32877
PubChem CID170371063
NameRelugolix Impurity 99
CAS RNNot listed
Molecular formulaC26H26F2N6O2S
Molecular weight524.6 g/mol
IUPAC name5-(4-aminophenyl)-2-[(2,6-difluorophenyl)methylamino]-4-[(dimethylamino)methyl]-N-(6-methoxypyridazin-3-yl)thiophene-3-carboxamide
InChIKeyWLKXJWHOFYOHDU-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 170371063
Two-dimensional chemical structure of Relugolix Impurity 99
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 4 rings, includes aromatic atoms, includes aliphatic carbon, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count4
Secondary amines1
Tertiary amines1
N-methyl amine sites2
SMILESCN(C)CC1=C(SC(=C1C(=O)NC2=NN=C(C=C2)OC)NCC3=C(C=CC=C3F)F)C4=CC=C(C=C4)N
InChINot listed
Formula from structureC26H26F2N6O2S
Molecular weight from structure524.6 g/mol

03Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site2 candidates
Chemical structure of Relugolix Impurity 99 with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from Relugolix Impurity 99, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C26H25F2N7O3S
Candidate SMILES
COc1ccc(NC(=O)c2c(N(Cc3c(F)cccc3F)N=O)sc(-c3ccc(N)cc3)c2CN(C)C)nn1
Candidate 2Possible N-nitroso structural candidate
Calculated formula
C25H23F2N7O3S
Candidate SMILES
COc1ccc(NC(=O)c2c(NCc3c(F)cccc3F)sc(-c3ccc(N)cc3)c2CN(C)N=O)nn1

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDNo CAS number is available for an exact comparison.
SCOMETNO EXACT REVIEWED CAS MATCHNo CAS number is available for an exact comparison.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

No parent compound is listed.

Other names

No synonyms are listed.

Related records from the same parent family

No related records are linked by parent name.

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources