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    GNE-0723

    DEVELOPMENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Schembl17958129, Bcp25751, (1r,2r)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile, 2-(7-[[5-chloro-3-(trifluoromethyl)-1h-pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-5h-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)cyclopropane-1-carbonitrile
    Molecular Formula
    C16H8ClF6N5OS
    Molecular Weight
    467.8  g/mol
    InChI Key
    FTIBNGABJNFFAI-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile
    2.1.2 InChI
    InChI=1S/C16H8ClF6N5OS/c17-10-3-9(15(18,19)20)26-27(10)5-7-2-11(29)28-12(8-1-6(8)4-24)13(16(21,22)23)30-14(28)25-7/h2-3,6,8H,1,5H2
    2.1.3 InChI Key
    FTIBNGABJNFFAI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1C(C1C2=C(SC3=NC(=CC(=O)N23)CN4C(=CC(=N4)C(F)(F)F)Cl)C(F)(F)F)C#N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Schembl17958129

    2. Bcp25751

    3. (1r,2r)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile

    4. 2-(7-[[5-chloro-3-(trifluoromethyl)-1h-pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-5h-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)cyclopropane-1-carbonitrile

    2.3 Create Date
    2016-12-08
    3 Chemical and Physical Properties
    Molecular Weight 467.8 g/mol
    Molecular Formula C16H8ClF6N5OS
    XLogP32.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count3
    Exact Mass467.0042277 g/mol
    Monoisotopic Mass467.0042277 g/mol
    Topological Polar Surface Area99.6 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity935
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1