Identidade

Aprepitant Open-Ring Methyl Ester Impurity

CAS 219821-37-1 · C24H25F7N4O4

01Identidade

Lazychem IDLC-06643
CAS RN219821-37-1
PubChem CID11261570
Molecular formulaC24H25F7N4O4
Molecular weight566.47 g/mol
IUPAC nameMethyl 2-(2-((2R,3S)-2-((R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl) morpholino)-1-iminoethyl)hydrazinecarboxylate
InChIKeyJMBSYJOVXPFTFD-HBUDHLSFSA-N

02Estrutura e estereoquímica

2D structurePubChem CID 11261570
Two-dimensional chemical structure of Aprepitant Open-Ring Methyl Ester Impurity, CAS 219821-37-1
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 3 rings, includes aromatic atoms, includes aliphatic carbon, has 3 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres3
Ring count3
Secondary amines0
Tertiary amines1
SMILESC[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)C/C(=N/NC(=O)OC)/N)C3=CC=C(C=C3)F
InChINão indicado

03Stereochemistry

The published structure contains 3 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres3Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 8Before 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.

04Estado na Índia

Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.

05Nomes e relações

API e fármaco de origem

Aprepitant

Impurezas e compostos relacionados

Nomes e relações

  • Unii-TQ265G4amc
  • 219821-37-1
  • Aprepitant open ring methyl ester
  • TQ265G4AMC
  • methyl N-[(Z)-[1-amino-2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]ethylidene]amino]carbamate
  • Hydrazinecarboxylic acid, 2-(2-((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)-1-iminoethyl)-, methyl ester
  • Methyl 2-(2-((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)-1-iminoethyl)hydrazinecarboxylate
  • N-(Destriazolonomethyl) N-(Methylcarboxyacetamidohydrazono) Aprepitant
  • SCHEMBL12991400

Impurezas e compostos relacionados

06Fontes