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    CAS 877399-51-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 877399-51-4, Tert-butyl 4-[4-[6-amino-5-[(1r)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate, C26h30cl2fn5o3, Schembl1902039, Dtxsid70678513, Amy11137
    Molecular Formula
    C26H30Cl2FN5O3
    Molecular Weight
    550.4  g/mol
    InChI Key
    QDGJKKNXEBCNJI-OAHLLOKOSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate
    2.1.2 InChI
    InChI=1S/C26H30Cl2FN5O3/c1-15(22-19(27)5-6-20(29)23(22)28)36-21-11-16(12-31-24(21)30)17-13-32-34(14-17)18-7-9-33(10-8-18)25(35)37-26(2,3)4/h5-6,11-15,18H,7-10H2,1-4H3,(H2,30,31)/t15-/m1/s1
    2.1.3 InChI Key
    QDGJKKNXEBCNJI-OAHLLOKOSA-N
    2.1.4 Canonical SMILES
    CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCN(CC4)C(=O)OC(C)(C)C)N
    2.1.5 Isomeric SMILES
    C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCN(CC4)C(=O)OC(C)(C)C)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 877399-51-4

    2. Tert-butyl 4-[4-[6-amino-5-[(1r)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate

    3. C26h30cl2fn5o3

    4. Schembl1902039

    5. Dtxsid70678513

    6. Amy11137

    7. Cs-m0269

    8. Mfcd18207062

    9. Zinc97950111

    10. Akos022174972

    11. Ds-7500

    12. Ac-27052

    13. Tert-butyl 4-(4-(6-amino-5-((r)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)pyridin-3-yl)-1h-pyrazol-1-yl)piperidine-1-carboxylate

    14. F30002

    15. (r)-tert-butyl4-(4-(6-amino-5-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)pyridin-3-yl)-1h-pyrazol-1-yl)piperidine-1-carboxylate

    16. 4-(4-{6-amino-5-[(r)-1-(2,6-dichloro-3-fluoro-phenyl)-ethoxy]-pyridin-3 -yl}-pyrazol-1-yl)-piperidine-1-carboxylic Acid Tert-butyl Ester

    17. 4-(4-{6-amino-5-[(r)-1-(2,6-dichloro-3-fluoro-phenyl)-ethoxy]-pyridin-3-yl}-pyrazol-1-yl)-piperidine-1-carboxylic Acid Tert-butyl Ester

    18. Tert-butyl 4-(4-{6-amino-5-[(1r)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-3-yl}-1h-pyrazol-1-yl)piperidine-1-carboxylate

    2.3 Create Date
    2010-11-29
    3 Chemical and Physical Properties
    Molecular Weight 550.4 g/mol
    Molecular Formula C26H30Cl2FN5O3
    XLogP35
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count7
    Exact Mass549.1709734 g/mol
    Monoisotopic Mass549.1709734 g/mol
    Topological Polar Surface Area95.5 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity769
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1