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    2D Structure
    Also known as: Flx475, Flx-475, 2174938-78-2, Unii-r1t69t65fj, R1t69t65fj, Schembl19816090
    Molecular Formula
    C24H27Cl2F3N6O
    Molecular Weight
    543.4  g/mol
    InChI Key
    AKSVALRPYDVQBS-CABCVRRESA-N
    FLX475 is a small molecule CCR4 antagonist being investigated for the treatment of cancer.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
    2.1.2 InChI
    InChI=1S/C24H27Cl2F3N6O/c1-14(18-5-4-17(25)9-19(18)26)35-23-21(22(32-35)24(27,28)29)30-10-20(31-23)34-12-16(13-34)15-3-2-6-33(11-15)7-8-36/h4-5,9-10,14-16,36H,2-3,6-8,11-13H2,1H3/t14-,15+/m1/s1
    2.1.3 InChI Key
    AKSVALRPYDVQBS-CABCVRRESA-N
    2.1.4 Canonical SMILES
    CC(C1=C(C=C(C=C1)Cl)Cl)N2C3=NC(=CN=C3C(=N2)C(F)(F)F)N4CC(C4)C5CCCN(C5)CCO
    2.1.5 Isomeric SMILES
    C[C@H](C1=C(C=C(C=C1)Cl)Cl)N2C3=NC(=CN=C3C(=N2)C(F)(F)F)N4CC(C4)[C@H]5CCCN(C5)CCO
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Flx475

    2. Flx-475

    3. 2174938-78-2

    4. Unii-r1t69t65fj

    5. R1t69t65fj

    6. Schembl19816090

    7. Gtpl12153

    8. Ex-a6867

    9. Example 43 [wo2018022992a1]

    10. 1-piperidineethanol, 3-(1-(1-((1r)-1-(2,4-dichlorophenyl)ethyl)-3-(trifluoromethyl)-1h-pyrazolo(3,4-b)pyrazin-6-yl)-3-azetidinyl)-, (3r)-

    2.3 Create Date
    2018-06-23
    3 Chemical and Physical Properties
    Molecular Weight 543.4 g/mol
    Molecular Formula C24H27Cl2F3N6O
    XLogP34.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count6
    Exact Mass542.1575494 g/mol
    Monoisotopic Mass542.1575494 g/mol
    Topological Polar Surface Area70.3 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity747
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1