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    Rimegepant

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    2D Structure
    Also known as: Nurtec odt, Rimegepant sulfate [usan], 1374024-48-2, 1383nm3q0h, Rimegepant sulfate (usan), 1-piperidinecarboxylic acid, 4-(2,3-dihydro-2-oxo-1h-imidazo(4,5-b)pyridin-1-yl)-, (5s,6s,9r)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5h-cyclohepta(b)pyridin-9-yl ester, sulfate, hydrate (2:1:3)
    Molecular Formula
    C56H64F4N12O13S
    Molecular Weight
    1221.2  g/mol
    InChI Key
    SOGUOEZRYKUOHR-CQZKMDJHSA-N
    FDA UNII
    1383NM3Q0H
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate;sulfuric acid;trihydrate
    2.1.2 InChI
    InChI=1S/2C28H28F2N6O3.H2O4S.3H2O/c2*29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37;1-5(2,3)4;;;/h2*1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37);(H2,1,2,3,4);3*1H2/t2*18-,22+,24-;;;;/m00..../s1
    2.1.3 InChI Key
    SOGUOEZRYKUOHR-CQZKMDJHSA-N
    2.1.4 Canonical SMILES
    C1CC(C2=C(C=CC=N2)C(C1C3=C(C(=CC=C3)F)F)N)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6.C1CC(C2=C(C=CC=N2)C(C1C3=C(C(=CC=C3)F)F)N)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6.O.O.O.OS(=O)(=O)O
    2.1.5 Isomeric SMILES
    C1C[C@H](C2=C(C=CC=N2)[C@H]([C@@H]1C3=C(C(=CC=C3)F)F)N)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6.C1C[C@H](C2=C(C=CC=N2)[C@H]([C@@H]1C3=C(C(=CC=C3)F)F)N)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6.O.O.O.OS(=O)(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    1383NM3Q0H
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (5s,6s,9r)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5h-cyclohepta(b)pyridin-9-yl 4-(2-oxo-2,3-dihydro-1h-imidazo(4,5-b)pyridin-1-yl)piperidine-1-carboxylate

    2. Bms-927711

    3. Nurtec Odt

    4. Rimegepant

    2.3.2 Depositor-Supplied Synonyms

    1. Nurtec Odt

    2. Rimegepant Sulfate [usan]

    3. 1374024-48-2

    4. 1383nm3q0h

    5. Rimegepant Sulfate (usan)

    6. 1-piperidinecarboxylic Acid, 4-(2,3-dihydro-2-oxo-1h-imidazo(4,5-b)pyridin-1-yl)-, (5s,6s,9r)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5h-cyclohepta(b)pyridin-9-yl Ester, Sulfate, Hydrate (2:1:3)

    7. Di((5s,6s,9r)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5h-cyclohepta(b)pyridin-9-yl 4-(2-oxo-2,3-dihydro-1h-imidazo(4,5-b)pyridin-1-yl)piperidine-1-carboxylate), Monosulfate, Trihydrate

    8. Unii-1383nm3q0h

    9. Nurtec Odt (tn)

    10. Rimegepant Sulfate Dihydrate

    11. Chembl2364629

    12. Dtxsid60160174

    13. Rimegepant Sulfate [who-dd]

    14. Rimegepant Sulfate [orange Book]

    15. Rimegepant Hemisulfate Sesquihydrate

    16. D10663

    17. Rimegepant Hemisulfate Sesquihydrate [mi]

    18. Q27251488

    2.4 Create Date
    2013-07-08
    3 Chemical and Physical Properties
    Molecular Weight 1221.2 g/mol
    Molecular Formula C56H64F4N12O13S
    Hydrogen Bond Donor Count9
    Hydrogen Bond Acceptor Count23
    Rotatable Bond Count8
    Exact Mass1220.43726396 g/mol
    Monoisotopic Mass1220.43726396 g/mol
    Topological Polar Surface Area313 Ų
    Heavy Atom Count86
    Formal Charge0
    Complexity973
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count6
    4 Pharmacology and Biochemistry
    4.1 FDA Pharmacological Classification
    4.1.1 Pharmacological Classes
    Calcitonin Gene-related Peptide Receptor Antagonists [MoA]; Calcitonin Gene-related Peptide Receptor Antagonist [EPC]