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    Balinatunfib

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    2D Structure
    Also known as: 2248726-53-4, Ply98man4c, Refchem:1077464, Sar-441566, Sar441566, (7r,14r)-11-[2-(1-aminocyclobutyl)-5-pyrimidinyl]-1-(difluoromethoxy)-6,7-dihydro-6-methyl-7,14-methanobenzimidazo[1,2-b][2,5]benzodiazocin-5(14h)-one
    Molecular Formula
    C27H24F2N6O2
    Molecular Weight
    502.5  g/mol
    InChI Key
    UROFXMLQPAUCGV-WOJBJXKFSA-N
    FDA UNII
    PLY98MAN4C
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
    2.1.2 InChI
    InChI=1S/C27H24F2N6O2/c1-34-20-11-19(22-16(24(34)36)4-2-5-21(22)37-26(28)29)35-18-10-14(6-7-17(18)33-23(20)35)15-12-31-25(32-13-15)27(30)8-3-9-27/h2,4-7,10,12-13,19-20,26H,3,8-9,11,30H2,1H3/t19-,20-/m1/s1
    2.1.3 InChI Key
    UROFXMLQPAUCGV-WOJBJXKFSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    PLY98MAN4C
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 2248726-53-4

    2. Ply98man4c

    3. Refchem:1077464

    4. Sar-441566

    5. Sar441566

    6. (7r,14r)-11-[2-(1-aminocyclobutyl)-5-pyrimidinyl]-1-(difluoromethoxy)-6,7-dihydro-6-methyl-7,14-methanobenzimidazo[1,2-b][2,5]benzodiazocin-5(14h)-one

    7. Balinatunfib [inn]

    8. Balinatunfib [usan]

    9. Tnf

    10. A Activity Modulator 3

    11. Orb2663617

    12. Schembl19500617

    13. Schembl29664455

    14. Gtpl13583

    15. Urofxmlqpaucgv-wojbjxkfsa-n

    16. Ex-a10231

    17. Hy-160412

    18. G82253

    19. (1r,11r)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one

    20. (7r,14r)-11-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-1-(difluoromethoxy)-6-methyl-6,7-dihydro-7,14-methano[1,3]benzimidazo[1,2-b][2,5]benzodiazocin-5(14h)-one

    21. (7r,14r)-11-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-1-(difluoromethoxy)-6-methyl-6,7-dihydro-7,14-methanobenzimidazo[1,2-b][2,5]benzodiazocin-5(14h)-one

    22. 7,14-methanobenzimidazo[1,2-b][2,5]benzodiazocin-5(14h)-one, 11-[2-(1-aminocyclobutyl)-5-pyrimidinyl]-1-(difluoromethoxy)-6,7-dihydro-6-methyl-, (7r,14r)-

    2.4 Create Date
    2018-01-29
    3 Chemical and Physical Properties
    Molecular Weight 502.5 g/mol
    Molecular Formula C27H24F2N6O2
    XLogP32.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count4
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area99.2
    Heavy Atom Count37
    Formal Charge0
    Complexity883
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1