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    Technical details about Rezatapopt, learn more about the structure, uses, toxicity, action, side effects and more

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    Rezatapopt

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    2D Structure
    Also known as: 2636846-41-6, Rezatapopt [inn], Schembl23144972, 5w59s33kc9, Hy-156633, Cs-0886644
    Molecular Formula
    C28H31F4N5O2
    Molecular Weight
    545.6  g/mol
    InChI Key
    NKRKBSQLUPEVCZ-JTHBVZDNSA-N
    FDA UNII
    5W59S33KC9
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
    2.1.2 InChI
    InChI=1S/C28H31F4N5O2/c1-33-27(38)18-9-10-24(26(14-18)39-3)34-12-5-6-19-15-20-22(35-23-11-13-36(2)16-21(23)29)7-4-8-25(20)37(19)17-28(30,31)32/h4,7-10,14-15,21,23,34-35H,11-13,16-17H2,1-3H3,(H,33,38)/t21-,23+/m0/s1
    2.1.3 InChI Key
    NKRKBSQLUPEVCZ-JTHBVZDNSA-N
    2.1.4 Canonical SMILES
    CNC(=O)C1=CC(=C(C=C1)NCC#CC2=CC3=C(C=CC=C3N2CC(F)(F)F)NC4CCN(CC4F)C)OC
    2.1.5 Isomeric SMILES
    CNC(=O)C1=CC(=C(C=C1)NCC#CC2=CC3=C(C=CC=C3N2CC(F)(F)F)N[C@@H]4CCN(C[C@@H]4F)C)OC
    2.2 Other Identifiers
    2.2.1 UNII
    5W59S33KC9
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 2636846-41-6

    2. Rezatapopt [inn]

    3. Schembl23144972

    4. 5w59s33kc9

    5. Hy-156633

    6. Cs-0886644

    7. 4-[[3-[4-[[(3s,4r)-3-fluoro-1-methyl-4-piperidinyl]amino]-1-(2,2,2-trifluoroethyl)-1h-indol-2-yl]-2-propyn-1-yl]amino]-3-methoxy-n-methylbenzamide

    8. Benzamide, 4-[[3-[4-[[(3s,4r)-3-fluoro-1-methyl-4-piperidinyl]amino]-1-(2,2,2-trifluoroethyl)-1h-indol-2-yl]-2-propyn-1-yl]amino]-3-methoxy-n-methyl-

    2.4 Create Date
    2021-08-21
    3 Chemical and Physical Properties
    Molecular Weight 545.6 g/mol
    Molecular Formula C28H31F4N5O2
    XLogP34.8
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count8
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area70.6
    Heavy Atom Count39
    Formal Charge0
    Complexity892
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1