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    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
    Ensitrelvir
    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 Weight 531.9 g/mol
    Molecular Formula C22H17ClF3N9O2
    XLogP32.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count6
    Exact Mass531.1145830 g/mol
    Monoisotopic Mass531.1145830 g/mol
    Topological Polar Surface Area114 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity919
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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