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Nirmatrelvir

CAT: 0804-HY-138687-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-138687-01Size:5 mg
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Description
Nirmatrelvir (PF-07321332) is a potent and orally active SARS-CoV 3C-like protease (3CLPRO) inhibitor. Nirmatrelvir (PF-07321332) targets to the SARS-CoV-2 virus and can be used for COVID-19 research[1].
CAS Number
2628280-40-8
Product Name Alternative
PF-07321332
UNSPSC
12352005
Hazard Statement
H315, H319, H335
Target
SARS-CoV
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-anti-virus
Field of Research
Infection; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/nirmatrelvir.html
Purity
99.83
Solubility
DMSO : 140 mg/mL (ultrasonic) |Ethanol : 50 mg/mL (ultrasonic)
Smiles
O=C(NCC1)[C@@H]1C[C@@H](C#N)NC([C@@H]2[C@]3([H])[C@@](CN2C([C@H](C(C)(C)C)NC(C(F)(F)F)=O)=O)([H])C3(C)C)=O
Molecular Formula
C23H32F3N5O4
Molecular Weight
499.53
Precautions
H315, H319, H335
References & Citations
[1]KoenVandyck, et al. Considerations for the Discovery and Development of 3-Chymotrypsin-Like Cysteine Protease Inhibitors Targeting SARS-CoV-2 Infection. Current Opinion in Virology Available online 27 April 2021
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Launched

Chemical Information

Nirmatrelvir

Nirmatrelvir is an azabicyclohexane that is (1R,5S)-3-azabicyclo[3.1.0]hexane substituted by {(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}aminoacyl, 3-methyl-N-(trifluoroacetyl)-L-valinamide, methyl and methyl groups at positions 2S, 3, 6 and 6, respectively. It is the first orally administered inhibitor of SARS-CoV-2 main protease developed by Pfizer and used in combination with ritonavir for the treatment of COVID-19. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a secondary carboxamide, a tertiary carboxamide, an azabicyclohexane, a nitrile, an organofluorine compound, a pyrrolidinecarboxamide and a member of pyrrolidin-2-ones.

CAS Number2628280-40-8
PubChem CID155903259
IUPAC Name(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Molecular FormulaC23H32F3N5O4
Molecular Weight499.5
XLogP2.2
Topological Polar Surface Area131
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity964
SMILES
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)C
InChI
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
InChIKey
LIENCHBZNNMNKG-OJFNHCPVSA-N
Chemical Structure
2D Structure
2D structure of Nirmatrelvir
CAS: 2628280-40-8
CID: 155903259
Formula: C23H32F3N5O4
MW: 499.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight499.5
XLogP32.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass499.24063901
Monoisotopic Mass499.24063901
Topological Polar Surface Area131 Ų
Heavy Atom Count35
Formal Charge0
Complexity964
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BUP17100-01Nirmatrelvir
RG-A260270-01Nirmatrelvir Impurity A
CS-O-41606Nirmatrelvir-D6
CS-O-40426Nirmatrelvir-d9
CS-O-41062Nirmatrelvir M8
AR-N08828-01Ent-Nirmatrelvir
AR-N08842-01Dehydro Nirmatrelvir
TRC-D736225-100MGDescyano Nirmatrelvir Acetamide
RM-N070007-01Nirmatrelvir Impurity 7
RM-N070022-01Nirmatrelvir Impurity 22

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