Ensitrelvir

Synopsis, Chemistry

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Also known as: 2647530-73-0, Ensitrelvir [inn], Px665raa3h, S-217622, 1,3,5-triazine-2,4(1h,3h)-dione, 6-((6-chloro-2-methyl-2h-indazol-5-yl)imino)dihydro-3-((1-methyl-1h-1,2,4-triazol-3-yl)methyl)-1-((2,4,5-trifluorophenyl)methyl)-, (6e)-, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione

Molecular Formula

C₂₂H₁₇ClF₃N₉O₂

Molecular Weight

531.9 g/mol

InChI Key

QMPBBNUOBOFBFS-UHFFFAOYSA-N

FDA UNII

PX665RAA3H

1 2D Structure

Ensitrelvir

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione

2.1.2 InChI

InChI=1S/C22H17ClF3N9O2/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24/h3-7,10H,8-9H2,1-2H3,(H,28,29,36)

2.1.3 InChI Key

QMPBBNUOBOFBFS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C=C2C=C(C(=CC2=N1)Cl)NC3=NC(=O)N(C(=O)N3CC4=CC(=C(C=C4F)F)F)CC5=NN(C=N5)C

2.2 Other Identifiers

2.2.1 UNII

PX665RAA3H

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (6e)-6-((6-chloro-2-methyl-2h-indazol-5-yl)imino)dihydro-3-((1-methyl-1h-1,2,4-triazol-3-yl)methyl)-1-((2,4,5-trifluorophenyl)methyl)-1,3,5-triazine-2,4(1h,3h)-dione

2. S-217622

3. S217622

2.3.2 Depositor-Supplied Synonyms

1. 2647530-73-0

2. Ensitrelvir [inn]

3. Px665raa3h

4. S-217622

5. 1,3,5-triazine-2,4(1h,3h)-dione, 6-((6-chloro-2-methyl-2h-indazol-5-yl)imino)dihydro-3-((1-methyl-1h-1,2,4-triazol-3-yl)methyl)-1-((2,4,5-trifluorophenyl)methyl)-, (6e)-

6. 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione

7. 7yy

8. Unii-px665raa3h

9. Ensitrelvir (s-217622)

10. Gtpl11871

11. Bdbm513874

12. Glxc-25352

13. Ex-a5760

14. At32299

15. Compound 3 [pmid: 35352927]

16. Hy-143216

17. Compound I-0006 [wo2022138987]

18. Cs-0374996

19. S217622

20. Biorxiv20220126.477782, S-217622

21. (6e)-6-[(6-chloro-2-methyl-2h-indazol-5-yl)imino]-3-[(1-methyl-1h-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinane-2,4-dione

22. (e)-6-((6-chloro-2-methyl-2h-indazol-5-yl)imino)-3-((1-methyl-1h-1,2,4-triazol-3-yl)methyl)-1-(2,4,5-trifluorobenzyl)-1,3,5-triazinane-2,4-dione

2.4 Create Date

2022-02-09

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₁₇ClF₃N₉O₂
Molecular Weight	531.9 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	531.1145830 g/mol
Monoisotopic Mass	531.1145830 g/mol
Topological Polar Surface Area	114 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	919
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1