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    H3B-6545

    DEVELOPMENTS

    PharmaCompass
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    2D Structure
    Also known as: H3b-6545, 2052130-80-8, (e)-n,n-dimethyl-4-((2-((5-((z)-4,4,4-trifluoro-1-(3-fluoro-1h-indazol-5-yl)-2-phenylbut-1-en-1-yl)pyridin-2-yl)oxy)ethyl)amino)but-2-enamide, Schembl18261010, Schembl22718548, Ex-a2942
    Molecular Formula
    C30H29F4N5O2
    Molecular Weight
    567.6  g/mol
    InChI Key
    JPFTZIJTXCHJNE-HMOQVRKWSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E)-N,N-dimethyl-4-[2-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridin-2-yl]oxyethylamino]but-2-enamide
    2.1.2 InChI
    InChI=1S/C30H29F4N5O2/c1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20/h3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38)/b9-6+,28-24-
    2.1.3 InChI Key
    JPFTZIJTXCHJNE-HMOQVRKWSA-N
    2.1.4 Canonical SMILES
    CN(C)C(=O)C=CCNCCOC1=NC=C(C=C1)C(=C(CC(F)(F)F)C2=CC=CC=C2)C3=CC4=C(NN=C4C=C3)F
    2.1.5 Isomeric SMILES
    CN(C)C(=O)/C=C/CNCCOC1=NC=C(C=C1)/C(=C(/CC(F)(F)F)\C2=CC=CC=C2)/C3=CC4=C(NN=C4C=C3)F
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. ((2e)-n,n-dimethyl-4-((2-((5-((1z)-4,4,4-trifluoro-1-(3-fluoro-1h-indazol-5-yl)-2-phenylbut-1-en-1-yl)pyridin-2-yl)oxy)ethyl)amino)but-2-enamide) Hydrochloride Salt

    2. H3b-6545

    2.2.2 Depositor-Supplied Synonyms

    1. H3b-6545

    2. 2052130-80-8

    3. (e)-n,n-dimethyl-4-((2-((5-((z)-4,4,4-trifluoro-1-(3-fluoro-1h-indazol-5-yl)-2-phenylbut-1-en-1-yl)pyridin-2-yl)oxy)ethyl)amino)but-2-enamide

    4. Schembl18261010

    5. Schembl22718548

    6. Ex-a2942

    7. Cid 124091040

    8. Hy-112596

    9. Cs-0047714

    10. (2e)-n,n-dimethyl-4-{[2-({5-[(1z)-4,4,4-trifluoro-1-(3-fluoro-1h-indazol-5-yl)-2-phenylbut-1-en-1-yl]pyridin-2-yl}oxy)ethyl]amino}but-2-enamide

    2.3 Create Date
    2017-02-18
    3 Chemical and Physical Properties
    Molecular Weight 567.6 g/mol
    Molecular Formula C30H29F4N5O2
    XLogP36.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count11
    Exact Mass567.22573783 g/mol
    Monoisotopic Mass567.22573783 g/mol
    Topological Polar Surface Area83.1 Ų
    Heavy Atom Count41
    Formal Charge0
    Complexity906
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1