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    CAS 1441670-89-8

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 1441670-89-8, Tert-butyl (6s)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1h-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate, (6s)-6-[5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid 1,1-dimethylethyl ester, (6s)-tert-butyl-6-(5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate, (s)-tert-butyl 6-(5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl)-5-azaspiro(2.4)heptane-5-carboxylate, (s)-tert-butyl6-(5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate
    Molecular Formula
    C27H26BrF2N3O2
    Molecular Weight
    542.4  g/mol
    InChI Key
    CZEZIZZCMWUQHO-QFIPXVFZSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
    2.1.2 InChI
    InChI=1S/C27H26BrF2N3O2/c1-25(2,3)35-24(34)33-14-26(8-9-26)12-22(33)23-31-13-21(32-23)15-4-6-17-18-7-5-16(28)11-20(18)27(29,30)19(17)10-15/h4-7,10-11,13,22H,8-9,12,14H2,1-3H3,(H,31,32)/t22-/m0/s1
    2.1.3 InChI Key
    CZEZIZZCMWUQHO-QFIPXVFZSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)N1CC2(CC2)CC1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)Br
    2.1.5 Isomeric SMILES
    CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)Br
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1441670-89-8

    2. Tert-butyl (6s)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1h-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

    3. (6s)-6-[5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic Acid 1,1-dimethylethyl Ester

    4. (6s)-tert-butyl-6-(5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate

    5. (s)-tert-butyl 6-(5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl)-5-azaspiro(2.4)heptane-5-carboxylate

    6. (s)-tert-butyl6-(5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate

    7. 5-azaspiro[2.4]heptane-5-carboxylic Acid, 6-[5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl]-, 1,1-dimethylethyl Ester, (6s)-

    8. Tert-butyl (6s)-6-[5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

    9. Ec 939-899-8

    10. Schembl16541579

    11. Schembl19232180

    12. Amy4178

    13. Dtxsid001101609

    14. Cs-z0007

    15. Mfcd28386931

    16. Akos028109756

    17. Zinc141371669

    18. Ac-28973

    19. Ds-19340

    20. Tert-butyl (6s)-6-[5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl]-5-azaspiro[2.4]heptane

    21. I11541

    22. A853036

    23. (6s)-t-butyl-6-(5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate

    24. (s)-tert-butyl 6-(5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate;ledipasvir Intermediate

    25. Tert-butyl (s)-6-(5-(7-bromo-9,9-difluoro-9h-fluoren-2-yl)-1h-imidazol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate

    2.3 Create Date
    2015-05-06
    3 Chemical and Physical Properties
    Molecular Weight 542.4 g/mol
    Molecular Formula C27H26BrF2N3O2
    XLogP35.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass541.11765 g/mol
    Monoisotopic Mass541.11765 g/mol
    Topological Polar Surface Area58.2 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity847
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1