Chemical identity

Fosaprepitant Dimeglumine Impurity D

CAS not listed · C23H22F7N4O6P.2C7H17NO5

01Identity

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

Lazychem IDLC-31837
PubChem CID171379976
NameFosaprepitant Dimeglumine Impurity D
CAS RNNot listed
Molecular formulaC23H22F7N4O6P.2C7H17NO5
Molecular weight614.41 2*195.22 g/mol
IUPAC name(2R, 3R, 4R, 5S)-6-(methylamino)hexane-1, 2, 3, 4, 5-pentaol hemi((3-(((2R, 3S)-2-((S)-1-(3, 5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-5-oxo-4, 5-dihydro-1H-1, 2, 4-triazol-1-yl)phosphonate)
InChIKeyVRQHBYGYXDWZDL-ZQIAVWTLSA-N

02Structure identifiers

2D structurePubChem CID 171379976
2D structure: Fosaprepitant Dimeglumine Impurity D
Structure of Fosaprepitant Dimeglumine Impurity D. LazyChem record. Source identity: PubChem CID 171379976. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC23H22F7N4O6P.2C7H17NO5
InChIKeyVRQHBYGYXDWZDL-ZQIAVWTLSA-N
Ring count4
Defined stereocentres11
Unassigned stereocentres0
SMILESC[C@@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NN(C(=O)N3)P(=O)(O)O)C4=CC=C(C=C4)F.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
InChIInChI=1S/C23H22F7N4O6P.2C7H17NO5/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38);2*4-13H,2-3H2,1H3/t12-,19-,20+;2*4-,5+,6+,7+/m000/s1

03Stereochemistry

The published structure contains 11 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres112D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 2,048Before 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.

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 Fosaprepitant Dimeglumine Impurity D
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 ENTRIESNo CAS number is available for an exact comparison. Generic and analogue entries were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESNo CAS number is available for an exact comparison. Generic and analogue entries were not evaluated.

06Names and relationships

Associated parent compound

Fosaprepitant

View API and impurity family

Other names

  • Fosaprepitant Impurity 51

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