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Details

Stereochemistry ABSOLUTE
Molecular Formula C23H32F3N5O4
Molecular Weight 499.5265
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Nirmatrelvir

SMILES

[H][C@]12CN([C@H](C(=O)N[C@@H](C[C@@H]3CCNC3=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=LIENCHBZNNMNKG-OJFNHCPVSA-N
InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1

HIDE SMILES / InChI
Molecular Formula C23H32F3N5O4
Molecular Weight 499.5265
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

2021
470
Substance Class Chemical
Created
by admin
on Sat Dec 16 17:16:02 GMT 2023
Edited
by admin
on Sat Dec 16 17:16:02 GMT 2023
Record UNII
7R9A5P7H32
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Nirmatrelvir
USAN  
Official Name English
PAXLOVID COMPONENT NIRMATRELVIR
Brand Name English
nirmatrelvir [INN]
Common Name English
3-Azabicyclo[3.1.0]hexane-2-carboxamide, N-[(1S)-1-cyano-2-[(3S)-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
PF07321332
Code English
NIRMATRELVIR [JAN]
Common Name English
(1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-3-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Systematic Name English
PF-07321332
Code English
NIRMATRELVIR COMPONENT OF PAXLOVID
Brand Name English
Nirmatrelvir [WHO-DD]
Common Name English
NIRMATRELVIR [USAN]
Common Name English
Code System Code Type Description
CAS
2628280-40-8
Created by admin on Sat Dec 16 17:16:03 GMT 2023 , Edited by admin on Sat Dec 16 17:16:03 GMT 2023
PRIMARY
CHEBI
170007
Created by admin on Sat Dec 16 17:16:03 GMT 2023 , Edited by admin on Sat Dec 16 17:16:03 GMT 2023
PRIMARY
INN
12161
Created by admin on Sat Dec 16 17:16:03 GMT 2023 , Edited by admin on Sat Dec 16 17:16:03 GMT 2023
PRIMARY
SMS_ID
300000031355
Created by admin on Sat Dec 16 17:16:03 GMT 2023 , Edited by admin on Sat Dec 16 17:16:03 GMT 2023
PRIMARY
RXCUI
2587892
Created by admin on Sat Dec 16 17:16:03 GMT 2023 , Edited by admin on Sat Dec 16 17:16:03 GMT 2023
PRIMARY
DAILYMED
7R9A5P7H32
Created by admin on Sat Dec 16 17:16:03 GMT 2023 , Edited by admin on Sat Dec 16 17:16:03 GMT 2023
PRIMARY
PUBCHEM
155903259
Created by admin on Sat Dec 16 17:16:03 GMT 2023 , Edited by admin on Sat Dec 16 17:16:03 GMT 2023
PRIMARY
EPA CompTox
DTXSID501336829
Created by admin on Sat Dec 16 17:16:03 GMT 2023 , Edited by admin on Sat Dec 16 17:16:03 GMT 2023
PRIMARY
USAN
JK-210
Created by admin on Sat Dec 16 17:16:03 GMT 2023 , Edited by admin on Sat Dec 16 17:16:03 GMT 2023
PRIMARY
NCI_THESAURUS
C182119
Created by admin on Sat Dec 16 17:16:03 GMT 2023 , Edited by admin on Sat Dec 16 17:16:03 GMT 2023
PRIMARY
WIKIPEDIA
Nirmatrelvir
Created by admin on Sat Dec 16 17:16:03 GMT 2023 , Edited by admin on Sat Dec 16 17:16:03 GMT 2023
PRIMARY
FDA UNII
7R9A5P7H32
Created by admin on Sat Dec 16 17:16:03 GMT 2023 , Edited by admin on Sat Dec 16 17:16:03 GMT 2023
PRIMARY
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PLASMA PROTEIN FRACTION (HUMAN)
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LABELED -> NON-LABELED
MULTIDRUG RESISTANCE PROTEIN 1
TRANSPORTER -> INHIBITOR
IC50
Structure of Nirmatrelvir MTBE Solvate
SALT/SOLVATE -> PARENT
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Structure of Nirmatrelvir
EXCRETED UNCHANGED
URINE
Structure of Nirmatrelvir
EXCRETED UNCHANGED
FECAL
Structure of Nirmatrelvir
EXCRETED UNCHANGED
Total from feces and urine.
FECAL; URINE
CYTOCHROME P450 3A4
METABOLIC ENZYME -> INHIBITOR
TIME-DEPENDENT INHIBITION
Structure of Nirmatrelvir MTBE Solvate
SOLVATE->ANHYDROUS
3C-LIKE PROTEINASE (SARS-COV)
TARGET -> INHIBITOR
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Structure of PF-07329265
METABOLITE -> PARENT
Structure of PF-07329268
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MAJOR
EC50
Structure of PF-07329266
METABOLITE -> PARENT
Structure of Nirmatrelvir metabolite M8
METABOLITE -> PARENT
Structure of Nirmatrelvir metabolite M9
METABOLITE -> PARENT
Only detected in feces
MINOR
FECAL
Structure of PF-07329267
METABOLITE -> PARENT
Structure of Nirmatrelvir metabolite 5
METABOLITE INACTIVE -> PARENT
URINE
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ACTIVE MOIETY
NIH
NCATS
PRIVACY ACT
ACCESSIBILITY
DISCLAIMER
HHS VULNERABILITY DISCLOSURE
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