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    CAS 188416-20-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 188416-20-8, 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride, (2r,3s/2s,3r)-3-(4-chloro-5-fluoro-6-pyrimidinyl)-2-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol hydrochloride, Ec 639-694-0, Dtxsid70677465, Bcp15216
    Molecular Formula
    C16H14Cl2F3N5O
    Molecular Weight
    420.2  g/mol
    InChI Key
    ISUMRMYBGZGUMY-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
    2.1.2 InChI
    InChI=1S/C16H13ClF3N5O.ClH/c1-9(14-13(20)15(17)23-7-22-14)16(26,5-25-8-21-6-24-25)11-3-2-10(18)4-12(11)19;/h2-4,6-9,26H,5H2,1H3;1H
    2.1.3 InChI Key
    ISUMRMYBGZGUMY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C1=C(C(=NC=N1)Cl)F)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 188416-20-8

    2. 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride

    3. (2r,3s/2s,3r)-3-(4-chloro-5-fluoro-6-pyrimidinyl)-2-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol Hydrochloride

    4. Ec 639-694-0

    5. Dtxsid70677465

    6. Bcp15216

    7. Mfcd11113103

    8. Akos015900093

    9. Ac-9025

    10. 3-(6-chloro-5-fluoro-4-pyrimidinyl)-2-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol Hydrochloride (1:1)

    11. 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol,hydrochloride

    12. 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)butan-2-olhydrochloride

    13. Bs-49583

    14. Db-021686

    15. Cs-0449372

    16. Ft-0686734

    17. A24990

    18. 469c294

    19. (i<

    20. 3-(6-chloro-5-fluoro-pyrimidin-4-yl)-2-(2,4-difluoro-phenyl)-1-[1,2,4]triazol-1-yl-butan-2-ol; Hydrochloride

    21. 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)butan-2-ol Hcl

    22. 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)butan-2-ol--hydrogen Chloride (1/1)

    2.3 Create Date
    2010-11-15
    3 Chemical and Physical Properties
    Molecular Weight 420.2 g/mol
    Molecular Formula C16H14Cl2F3N5O
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count5
    Exact Mass419.0527500 g/mol
    Monoisotopic Mass419.0527500 g/mol
    Topological Polar Surface Area76.7 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity481
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2