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Details

Stereochemistry EPIMERIC
Molecular Formula C23H32F3N5O5
Molecular Weight 515.5259
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of PF-07329268

SMILES

[H][C@]12CN([C@H](C(=O)N[C@@H](C[C@@H]3CC(O)NC3=O)C#N)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C

InChI

InChIKey=AWSZFCNWIVMPPT-IJIOKDDCSA-N
InChI=1S/C23H32F3N5O5/c1-21(2,3)16(30-20(36)23(24,25)26)19(35)31-9-12-14(22(12,4)5)15(31)18(34)28-11(8-27)6-10-7-13(32)29-17(10)33/h10-16,32H,6-7,9H2,1-5H3,(H,28,34)(H,29,33)(H,30,36)/t10-,11+,12+,13?,14+,15+,16-/m1/s1

HIDE SMILES / InChI

Molecular Formula C23H32F3N5O5
Molecular Weight 515.5259
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 6 / 7
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Jul 07 00:34:25 UTC 2023
Edited
by admin
on Fri Jul 07 00:34:25 UTC 2023
Record UNII
5C2EJ8H89M
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
PF-07329268
Code English
Nirmatrelvir Metabolite M4
Common Name English
3-Azabicyclo[3.1.0]hexane-2-carboxamide, N-[(1S)-1-cyano-2-[(3R)-5-hydroxy-2-oxo-3-pyrrolidinyl]ethyl]-3-[(2S)-3,3-dimethyl-1-oxo-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-, (1R,2S,5S)-
Systematic Name English
Code System Code Type Description
FDA UNII
5C2EJ8H89M
Created by admin on Fri Jul 07 00:34:26 UTC 2023 , Edited by admin on Fri Jul 07 00:34:26 UTC 2023
PRIMARY
PUBCHEM
162396445
Created by admin on Fri Jul 07 00:34:26 UTC 2023 , Edited by admin on Fri Jul 07 00:34:26 UTC 2023
PRIMARY
CAS
2755812-07-6
Created by admin on Fri Jul 07 00:34:26 UTC 2023 , Edited by admin on Fri Jul 07 00:34:26 UTC 2023
PRIMARY
Related Record Type Details
TARGET ORGANISM->INHIBITOR
Epithelial Vero E6 cells; EC50 Nirmatrelvir = 74.5
TARGET -> INHIBITOR
Ki
Related Record Type Details
PARENT -> METABOLITE LESS ACTIVE
Epithelial Vero E6 cells;EC50 = 694 EC50 Nirmatrelvir = 74.5
MAJOR
EC50