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    Galicaftor

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    2D Structure
    Also known as: Abbv-2222, 1918143-53-9, Galicaftor [inn], Galicaftor [usan], Glpg2222, Glpg-2222
    Molecular Formula
    C28H21F4NO7
    Molecular Weight
    559.5  g/mol
    InChI Key
    QVDYQHXNAQHIKH-TZIWHRDSSA-N
    FDA UNII
    J0IIT8QSQS
    Galicaftor is under investigation in clinical trial NCT03540524 (A Study Looking at the Safety, Tolerability and Efficacy of the Combination of the Study Drugs GLPG2451 and GLPG2222 With or Without GLPG2737 in Patients With Cystic Fibrosis.).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoic acid
    2.1.2 InChI
    InChI=1S/C28H21F4NO7/c29-26(30)37-17-6-7-18-19(13-21(38-22(18)12-17)14-1-3-15(4-2-14)24(34)35)33-25(36)27(9-10-27)16-5-8-20-23(11-16)40-28(31,32)39-20/h1-8,11-12,19,21,26H,9-10,13H2,(H,33,36)(H,34,35)/t19-,21-/m1/s1
    2.1.3 InChI Key
    QVDYQHXNAQHIKH-TZIWHRDSSA-N
    2.1.4 Canonical SMILES
    C1CC1(C2=CC3=C(C=C2)OC(O3)(F)F)C(=O)NC4CC(OC5=C4C=CC(=C5)OC(F)F)C6=CC=C(C=C6)C(=O)O
    2.1.5 Isomeric SMILES
    C1CC1(C2=CC3=C(C=C2)OC(O3)(F)F)C(=O)N[C@@H]4C[C@@H](OC5=C4C=CC(=C5)OC(F)F)C6=CC=C(C=C6)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    J0IIT8QSQS
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4-((2r,4r)-4-(((1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl)carbonyl)amino)-7-(difluoromethoxy)-3,4-dihydro-2h-chromen-2-yl)benzoic Acid

    2. Abbv-2222

    3. Glpg2222

    2.3.2 Depositor-Supplied Synonyms

    1. Abbv-2222

    2. 1918143-53-9

    3. Galicaftor [inn]

    4. Galicaftor [usan]

    5. Glpg2222

    6. Glpg-2222

    7. J0iit8qsqs

    8. 4-[(2r,4r)-4-({[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl}amino)-7-(difluoromethoxy)-3,4-dihydro-2h-chromen-2-yl]benzoic Acid

    9. Benzoic Acid, 4-((2r,4r)-4-(((1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl)carbonyl)amino)-7-(difluoromethoxy)-3,4-dihydro-2h-1-benzopyran-2-yl)-

    10. 4-((2r,4r)-4-(((1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl)carbonyl)amino)-7-(difluoromethoxy)-3,4-dihydro-2h-chromen-2-yl)benzoic Acid

    11. Unii-j0iit8qsqs

    12. Galicaftor (usan/inn)

    13. Galicaftor [who-dd]

    14. Chembl4101487

    15. Schembl17708714

    16. Ex-a6713

    17. S8535

    18. Who 10837

    19. Abbv-2222 (glpg2222)

    20. Db14894

    21. Hy-111111

    22. Cs-0034251

    23. D11724

    24. Q29208499

    25. 4-[(2r,4r)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2h-chromen-2-yl]benzoic Acid

    2.4 Create Date
    2016-08-06
    3 Chemical and Physical Properties
    Molecular Weight 559.5 g/mol
    Molecular Formula C28H21F4NO7
    XLogP35.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count7
    Exact Mass559.12541466 g/mol
    Monoisotopic Mass559.12541466 g/mol
    Topological Polar Surface Area103 Ų
    Heavy Atom Count40
    Formal Charge0
    Complexity957
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1