Chemical identity

(3S,4S)-Tofacitinib

CAS 1092578-47-6 · C16H20N6O

01Identity

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

Lazychem IDLC-00312
PubChem CID20111936
Name(3S,4S)-Tofacitinib
CAS RN1092578-47-6
Molecular formulaC16H20N6O
Molecular weight312.37 g/mol
IUPAC name(3S,4S)-4-Methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-1-piperidinepropanenitrile
InChIKeyUJLAWZDWDVHWOW-WCQYABFASA-N

02Structure identifiers

2D structurePubChem CID 20111936
2D structure: (3S,4S)-Tofacitinib, CAS 1092578-47-6
Structure of (3S,4S)-Tofacitinib (CAS 1092578-47-6). LazyChem record. Source identity: PubChem CID 20111936. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC16H20N6O
InChIKeyUJLAWZDWDVHWOW-WCQYABFASA-N
Ring count3
Defined stereocentres2
Unassigned stereocentres0
SMILESC[C@H]1CCN(C[C@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N
InChIInChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m0/s1

03Stereochemistry

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

5 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.

04Possible N-nitroso structures

A record-level structural review indicates a possible N-nitroso candidate. This is not a confirmed impurity, formation prediction or analytical finding.

Possible structure candidateUnconfirmed identity
Possible N-nitroso structural candidate related to (3S,4S)-Tofacitinib, CAS 1092578-47-6
No CAS number, formation claim or analytical confirmation is assigned.

A structural result alone does not establish that a nitrosamine forms. A process-specific and analytical assessment is required.

05India 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 / RCSNOT FOUND IN REVIEWED ENTRIESCAS 1092578-47-6 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 1092578-47-6 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Names and relationships

Associated parent compound

Tofacitinib

View API and impurity family

Other names

  • (-)-Tofacitinib
  • Tofacitinib Impurity 62 Citrate
  • Tofacitinib (3S, 4S)-Isomer
  • 3-((3S,4S)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile
  • Tofacitinib, (3S,4S)-
  • racemic-Tasocitinib
  • (3S,4S)-4-Methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-beta-oxo-1-piperidinepropanenitrile
  • Tofacitinib Impurity Q

Related records from the same parent family

07Documented 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.

08Sources