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    Exarafenib

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Kin-2787 free base, 2vpx8hl8ab, Exarafenib [inn], Unii-2vpx8hl8ab, Schembl23275448, Gtpl12095
    Molecular Formula
    C26H34F3N5O3
    Molecular Weight
    521.6  g/mol
    InChI Key
    GZMYLSJUNSCMTD-MOPGFXCFSA-N
    FDA UNII
    2VPX8HL8AB
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S)-N-[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
    2.1.2 InChI
    InChI=1S/C26H34F3N5O3/c1-17-3-4-21(31-25(36)34-6-5-19(15-34)14-26(27,28)29)13-22(17)20-11-23(30-18(2)16-35)32-24(12-20)33-7-9-37-10-8-33/h3-4,11-13,18-19,35H,5-10,14-16H2,1-2H3,(H,30,32)(H,31,36)/t18-,19+/m1/s1
    2.1.3 InChI Key
    GZMYLSJUNSCMTD-MOPGFXCFSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=C(C=C1)NC(=O)N2CCC(C2)CC(F)(F)F)C3=CC(=NC(=C3)N4CCOCC4)NC(C)CO
    2.1.5 Isomeric SMILES
    CC1=C(C=C(C=C1)NC(=O)N2CC[C@H](C2)CC(F)(F)F)C3=CC(=NC(=C3)N4CCOCC4)N[C@H](C)CO
    2.2 Other Identifiers
    2.2.1 UNII
    2VPX8HL8AB
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Kin-2787 Free Base

    2. 2vpx8hl8ab

    3. Exarafenib [inn]

    4. Unii-2vpx8hl8ab

    5. Schembl23275448

    6. Gtpl12095

    7. Bdbm514652

    8. Us11098031, Example 14

    9. Example 14 [wo2021081375a1]

    10. Hy-147268

    11. Cs-0542473

    12. (3s)-n-(3-(2-(((2r)-1-hydroxypropan-2-yl)amino)-6- (morpholin-4-yl)pyridin-4-yl)-4-methylphenyl)-3-(2,2,2- Trifluoroethyl)pyrrolidine-1-carboxamide

    13. (3s)-n-[3-[2-[[(2r)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

    14. (s)-n-(3-(2-(((r)-1-hydroxypropan-2- Yl)amino)-6-morpholinopyridin-4-yl)-4- Methylphenyl)-3-(2,2,2- Trifluoroethyl)pyrrolidine-1-carboxamide

    15. 1-pyrrolidinecarboxamide, N-(3-(2-(((1r)-2-hydroxy-1-methylethyl)amino)-6-(4-morpholinyl)-4-pyridinyl)-4-methylphenyl)-3-(2,2,2-trifluoroethyl)-, (3s)-

    16. 2639957-39-2

    2.4 Create Date
    2021-08-21
    3 Chemical and Physical Properties
    Molecular Weight 521.6 g/mol
    Molecular Formula C26H34F3N5O3
    XLogP34
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count7
    Exact Mass521.26137445 g/mol
    Monoisotopic Mass521.26137445 g/mol
    Topological Polar Surface Area90 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity739
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1