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 Number	2628280-40-8
PubChem CID	155903259
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 Formula	C23H32F3N5O4
Molecular Weight	499.5
XLogP	2.2
Topological Polar Surface Area	131
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	35
Formal Charge	0
Complexity	964

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

CAS: 2628280-40-8

CID: 155903259

Formula: C23H32F3N5O4

MW: 499.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	499.5
XLogP3	2.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	499.24063901
Monoisotopic Mass	499.24063901
Topological Polar Surface Area	131 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	964
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

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

Nirmatrelvir

Chemical Information

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