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    Milvexian

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    2D Structure
    Also known as: 1802425-99-5, Milvexian [usan], Bms-986177, Jnj-70033093, 0w79ndq608, Milvexian (usan)
    Molecular Formula
    C28H23Cl2F2N9O2
    Molecular Weight
    626.4  g/mol
    InChI Key
    FSWFYCYPTDLKON-CMJOXMDJSA-N
    FDA UNII
    0W79NDQ608
    Milvexian is under investigation in clinical trial NCT03766581 (A Study on BMS-986177 for the Prevention of a Stroke in Patients Receiving Aspirin and Clopidogrel).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
    2.1.2 InChI
    InChI=1S/C28H23Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-15,23,28H,2-4H2,1H3,(H,36,43)/t15-,23+/m1/s1
    2.1.3 InChI Key
    FSWFYCYPTDLKON-CMJOXMDJSA-N
    2.1.4 Canonical SMILES
    CC1CCCC(C2=NC=CC(=C2)C3=C(C=NN3C(F)F)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N6C=C(N=N6)Cl
    2.1.5 Isomeric SMILES
    C[C@@H]1CCC[C@@H](C2=NC=CC(=C2)C3=C(C=NN3C(F)F)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N6C=C(N=N6)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    0W79NDQ608
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (9r,13s)-13-(4-(5-chloro-2-(4-chlorotriazol-1-yl)phenyl)-6-oxopyrimidin-1-yl)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo(12.3.1.02,6)octadeca-1(18),2(6),4,14,16-pentaen-8-one

    2. Bms-986177

    3. Jnj-70033093

    2.3.2 Depositor-Supplied Synonyms

    1. 1802425-99-5

    2. Milvexian [usan]

    3. Bms-986177

    4. Jnj-70033093

    5. 0w79ndq608

    6. Milvexian (usan)

    7. Bms 986177

    8. (5r,9s)-9-(4-(5-chloro-2-(4-chloro-1h-1,2,3-triazol-1-yl)phenyl)-6-oxopyrimidin-1(6h)-yl)-21-(difluoromethyl)-5-methyl-21h-3-aza-1(4,2)-pyridina-2(5,4)-pyrazolacyclonaphan-4-one

    9. (9r,13s)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

    10. Milvexian [inn]

    11. Unii-0w79ndq608

    12. Chembl4112929

    13. Schembl16982989

    14. Gtpl11754

    15. Ex-a6455

    16. Bms986177

    17. Who 11401

    18. Jnj70033093

    19. Compound 17 [pmid: 34494428]

    20. Ac-36903

    21. Hy-125856

    22. Cs-0101887

    23. D11802

    24. (6r,10s)-10-{4-[5-chloro-2-(4-chloro-1h-1,2,3-triazol-1-yl)phenyl]-6-oxopyrimidin-1(6h)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11-(metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6h)-one

    25. (9r,13s)-13-{4-[5-chloro-2-(4-chloro-1h-1,2,3-triazol-1-yl)phenyl]-6-oxo-1,6-dihydropyrimidin-1-yl}-3-(difluoromethyl)-9-methyl-3,4,7,15-tetraazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

    26. 11,15-metheno-15h-pyrazolo(4,3-b)(1,7)diazacyclotetradecin-5(6h)-one, 10-(4-(5-chloro-2-(4-chloro-1h-1,2,3-triazol-1-yl)phenyl)-6-oxo-1(6h)-pyrimidinyl)-1-(difluoromethyl)-1,4,7,8,9,10-hexahydro-6-methyl-, (6r,10s)-

    27. 11,15-metheno-15h-pyrazolo(4,3-b)(1,7)diazacyclotetradecin-5(6h)-one, 10-(4-(5-chloro-2-(4-chloro-1h-1,2,3-triazol-1-yl)phenyl)-6-oxo-1(6h)-pyrimidinyl)-1-(difluoromethyl)-1,4,7,8,9,10-hexahydro-6-methyl-, (6r,10s)-2

    28. Bms-986177; (6r,10s)-10-{4-[5-chloro-2-(4-chloro-1h-1,2,3-triazol-1-yl)phenyl]-6-oxopyrimidin-1(6h)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11-(metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6h)-one

    29. Yxg

    2.4 Create Date
    2016-02-23
    3 Chemical and Physical Properties
    Molecular Weight 626.4 g/mol
    Molecular Formula C28H23Cl2F2N9O2
    XLogP34
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count4
    Exact Mass625.1319827 g/mol
    Monoisotopic Mass625.1319827 g/mol
    Topological Polar Surface Area123 Ų
    Heavy Atom Count43
    Formal Charge0
    Complexity1100
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1