Chemical identity

N-Nitroso Upadacitinib (Possibility 2)

CAS not listed · C17H18F3N7O2

01Identity

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

Lazychem IDLC-22487
PubChem CID176486197
NameN-Nitroso Upadacitinib (Possibility 2)
CAS RNNot listed
Molecular formulaC17H18F3N7O2
Molecular weight409.4 g/mol
IUPAC name(3S,4R)-3-ethyl-4-(3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)-N-nitroso-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
InChIKeyKKUYDRKLEWYGFX-MNOVXSKESA-N

02Structure identifiers

2D structurePubChem CID 176486197
Two-dimensional chemical structure of N-Nitroso Upadacitinib (Possibility 2)
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, has 2 defined stereocentres, contains at least one halogen atom, contains an N-nitroso substructure. These statements are calculated from the published structure string.

Defined stereocentres2
Unassigned stereocentres0
Ring count4
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESCC[C@@H]1CN(C[C@@H]1C2=CN=C3N2C4=C(NC=C4)N=C3)C(=O)N(CC(F)(F)F)N=O
InChINot listed
Formula from structureC17H18F3N7O2
Molecular weight from structure409.4 g/mol

03Stereochemistry

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

Defined centres2Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 4Before 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.

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

N-Nitroso/ Upadacitinib

View associated product family

Other names

No synonyms are listed.

Related records from the same parent family

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