Paxlovid

CAT: 0926-FP181838-02Size: 1 gDry Ice: NoHazardous: No

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CAT#:0926-FP181838-02Size:1 g

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CAS Number

2628280-40-8

Smiles

CC1 (C2C1C (N (C2) C (=O) C (C (C) (C) C) NC (=O) C (F) (F) F) C (=O) NC (CC3CCNC3=O) C#N) C

Molecular Formula

C23H32F3N5O4

Molecular Weight

499.5 g/mol

Controlled

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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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

Paxlovid

Chemical Information

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