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Also known as: 2755812-39-4, Pf-07817883, Kz2x7qh2vt, Methyl n-[(2s)-1-[(2s,4r)-2-[[(1s)-1-cyano-2-[(3s)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate, Methyl n-((2s)-1-((2s,4r)-2-(((1s)-1-cyano-2-((3s)-2-oxopyrrolidin-3-yl)ethyl)carbamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)carbamate, Refchem:1087135

Molecular Formula

C₂₁H₃₀F₃N₅O₅

Molecular Weight

489.5 g/mol

InChI Key

WGNWEPPRWQKSKI-AIEDFZFUSA-N

FDA UNII

KZ2X7QH2VT

Ibuzatrelvir is under investigation in clinical trial NCT06679140 (A Study to Learn About a Study Medicine Called Ibuzatrelvir in Adult and Adolescent Patients With COVID-19 Who Are Not Hospitalized but Are at Risk for Severe Disease).

1 2D Structure

Ibuzatrelvir

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

2.1.2 InChI

InChI=1S/C21H30F3N5O5/c1-20(2,3)15(28-19(33)34-4)18(32)29-10-12(21(22,23)24)8-14(29)17(31)27-13(9-25)7-11-5-6-26-16(11)30/h11-15H,5-8,10H2,1-4H3,(H,26,30)(H,27,31)(H,28,33)/t11-,12+,13-,14-,15+/m0/s1

2.1.3 InChI Key

WGNWEPPRWQKSKI-AIEDFZFUSA-N

2.2 Other Identifiers

2.2.1 UNII

KZ2X7QH2VT

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2755812-39-4

2. Pf-07817883

3. Kz2x7qh2vt

4. Methyl N-[(2s)-1-[(2s,4r)-2-[[(1s)-1-cyano-2-[(3s)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

5. Methyl N-((2s)-1-((2s,4r)-2-(((1s)-1-cyano-2-((3s)-2-oxopyrrolidin-3-yl)ethyl)carbamoyl)-4-(trifluoromethyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)carbamate

6. Refchem:1087135

7. Ibuzatrelvir (usan)

8. Ibuzatrelvir [usan]

9. Ibuzatrelvir [inn]

10. Ibuzatrelvir [who-dd]

11. Orb2277610

12. Chembl5591580

13. Schembl24425305

14. Gtpl12897

15. Ex-a8556

16. Compound 9 [pmid: 38687966]

17. Da-54226

18. Example 95 [us20220257563]

19. Hy-156654

20. Cs-0887282

21. Pf07817883

22. D12726

23. Methyl N-{(2s)-1-[(2s,4r)-(2-{(1s)-1-cyano-2-[(3s)-2-oxopyrrolidin-3-yl]ethyl}carbamoyl)-4-(trifluromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate

24. N-(methoxycarbonyl)-3-methyl-l-valyl-(4r)-n-{(1s)-1-cyano-2-[(3s)-2-oxopyrrolidin-3-yl]ethyl}-4-(trifluoromethyl)-l-prolinamide

25. N-methoxycarbonyl)-3-methyl-l-valyl-(4r)-n-[(1s)-1-cyano-2-((3s)-2-oxopyrrolidin-3-yl)ethyl]-4-(trifluoromethyl)-l-prolinamide

2.4 Create Date

2022-06-23

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₀F₃N₅O₅
Molecular Weight	489.5 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	141
Heavy Atom Count	34
Formal Charge	0
Complexity	863
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1