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    BTM-3566

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Btm-3566, 2228857-70-1, Schembl20214005, Btm3566, Ldsvvhiowfijne-uhfffaoysa-n, Ex-a8178
    Molecular Formula
    C24H23F4N3O2S2
    Molecular Weight
    525.6  g/mol
    InChI Key
    LDSVVHIOWFIJNE-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-(3-fluorophenyl)-5-methyl-2-[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3-thiazol-2-yl]pyrazole-3-carboxylic acid
    2.1.2 InChI
    InChI=1S/C24H23F4N3O2S2/c1-12(2)34-22-19(14-7-9-16(10-8-14)24(26,27)28)29-23(35-22)31-20(21(32)33)18(13(3)30-31)15-5-4-6-17(25)11-15/h4-7,11-12,16H,8-10H2,1-3H3,(H,32,33)
    2.1.3 InChI Key
    LDSVVHIOWFIJNE-UHFFFAOYSA-N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Btm-3566

    2. 2228857-70-1

    3. Schembl20214005

    4. Btm3566

    5. Ldsvvhiowfijne-uhfffaoysa-n

    6. Ex-a8178

    7. Nsc854800

    8. Nsc-854800

    9. 4-(3-fluorophenyl)-5-methyl-2-[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3-thiazol-2-yl]pyrazole-3-carboxylic Acid

    10. Da-71789

    11. Hy-155225

    12. Cs-0892027

    13. 4-(3-fluorophenyl)-3-methyl-1-[5-[(1-methylethyl)thio]-4-[4-(trifl Uoromethyl)-1-cyclohexen-1-yl]-2-thiazolyl]-1h-pyrazole-5-carboxylic Acid

    2.3 Create Date
    2018-06-23
    3 Chemical and Physical Properties
    Molecular Weight 525.6 g/mol
    Molecular Formula C24H23F4N3O2S2
    XLogP37.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count6
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area122
    Heavy Atom Count35
    Formal Charge0
    Complexity799
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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