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    Danicopan

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    2D Structure
    Also known as: Schembl18578260, Bdbm386574, Us10287301, compound 518, (2r,4s)-1-(2-(3- acetyl-5-(2- methylpyrimidin- 5-yl)-1h-indazol- 1-yl)acetyl)-n-(6- bromopyridin-2- yl)-4- fluoropyrrolidine- 2-carboxamide
    Molecular Formula
    C26H23BrFN7O3
    Molecular Weight
    580.4  g/mol
    InChI Key
    PIBARDGJJAGJAJ-GHTZIAJQSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
    2.1.2 InChI
    InChI=1S/C26H23BrFN7O3/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-24(37)34-12-18(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38)/t18-,21+/m0/s1
    2.1.3 InChI Key
    PIBARDGJJAGJAJ-GHTZIAJQSA-N
    2.1.4 Canonical SMILES
    CC1=NC=C(C=N1)C2=CC3=C(C=C2)N(N=C3C(=O)C)CC(=O)N4CC(CC4C(=O)NC5=NC(=CC=C5)Br)F
    2.1.5 Isomeric SMILES
    CC1=NC=C(C=N1)C2=CC3=C(C=C2)N(N=C3C(=O)C)CC(=O)N4C[C@H](C[C@@H]4C(=O)NC5=NC(=CC=C5)Br)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Schembl18578260

    2. Bdbm386574

    3. Us10287301, Compound 518

    4. (2r,4s)-1-(2-(3- Acetyl-5-(2- Methylpyrimidin- 5-yl)-1h-indazol- 1-yl)acetyl)-n-(6- Bromopyridin-2- Yl)-4- Fluoropyrrolidine- 2-carboxamide

    2.3 Create Date
    2017-04-22
    3 Chemical and Physical Properties
    Molecular Weight 580.4 g/mol
    Molecular Formula C26H23BrFN7O3
    XLogP33.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count6
    Exact Mass579.10298 g/mol
    Monoisotopic Mass579.10298 g/mol
    Topological Polar Surface Area123 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity891
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1