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    Rodatristat Ethyl

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    2D Structure
    Also known as: 1673571-51-1, Kar5585, Kar-5585, Rodatristat ethyl [usan], 507fy6ol37, 2,8-diazaspiro(4.5)decane-3-carboxylic acid, 8-(2-amino-6-((1r)-1-(5-chloro(1,1'-biphenyl)-2-yl)-2,2,2-trifluoroethoxy)-4-pyrimidinyl)-, ethyl ester, (3s)-
    Molecular Formula
    C29H31ClF3N5O3
    Molecular Weight
    590.0  g/mol
    InChI Key
    TZSZZENYCISATO-WIOPSUGQSA-N
    FDA UNII
    507FY6OL37
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl (3S)-8-[2-amino-6-[(1R)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
    2.1.2 InChI
    InChI=1S/C29H31ClF3N5O3/c1-2-40-26(39)22-16-28(17-35-22)10-12-38(13-11-28)23-15-24(37-27(34)36-23)41-25(29(31,32)33)20-9-8-19(30)14-21(20)18-6-4-3-5-7-18/h3-9,14-15,22,25,35H,2,10-13,16-17H2,1H3,(H2,34,36,37)/t22-,25+/m0/s1
    2.1.3 InChI Key
    TZSZZENYCISATO-WIOPSUGQSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C1CC2(CCN(CC2)C3=CC(=NC(=N3)N)OC(C4=C(C=C(C=C4)Cl)C5=CC=CC=C5)C(F)(F)F)CN1
    2.1.5 Isomeric SMILES
    CCOC(=O)[C@@H]1CC2(CCN(CC2)C3=CC(=NC(=N3)N)O[C@H](C4=C(C=C(C=C4)Cl)C5=CC=CC=C5)C(F)(F)F)CN1
    2.2 Other Identifiers
    2.2.1 UNII
    507FY6OL37
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (3s)-8-(2-amino-6-((1r)-1-(5-chloro(1,1'-biphenyl)-2-yl)-2,2,2-trifluoroethoxy)-4-pyrimidinyl)-2,8-diazaspiro(4.5)decane-3-carboxylic Acid

    2. 2,8-diazaspiro(4.5)decane-3-carboxylic Acid, 8-(2-amino-6-((1r)-1-(5-chloro(1,1'-biphenyl)-2-yl)-2,2,2-trifluoroethoxy)-4-pyrimidinyl)-, (3s)-

    3. Kar5585

    4. Rodatristat

    2.3.2 Depositor-Supplied Synonyms

    1. 1673571-51-1

    2. Kar5585

    3. Kar-5585

    4. Rodatristat Ethyl [usan]

    5. 507fy6ol37

    6. 2,8-diazaspiro(4.5)decane-3-carboxylic Acid, 8-(2-amino-6-((1r)-1-(5-chloro(1,1'-biphenyl)-2-yl)-2,2,2-trifluoroethoxy)-4-pyrimidinyl)-, Ethyl Ester, (3s)-

    7. Rodatristat Ethyl (usan)

    8. Ethyl (3s)-8-(2-amino-6-((1r)-1-(5-chloro(1,1'-biphenyl)-2-yl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)-2,8-diazaspiro(4.5)decane-3-carboxylate

    9. Ethyl (3s)-8-[2-amino-6-[(1r)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate

    10. Ethyl (s)-8-(2-amino-6-((r)-1-(5-chloro-[1,1'-biphenyl]-2-yl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylate

    11. Unii-507fy6ol37

    12. Chembl4069704

    13. Schembl16573975

    14. Gtpl10646

    15. Rvt-1201

    16. Compound 15b [pmid: 28041831]

    17. Hy-101124

    18. Cs-0020885

    19. D11318

    20. (s)-ethyl 8-(2-amino-6-((r)-1-(5-chloro-[1,1'-biphenyl]-2-yl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylate

    2.4 Create Date
    2015-11-23
    3 Chemical and Physical Properties
    Molecular Weight 590.0 g/mol
    Molecular Formula C29H31ClF3N5O3
    XLogP36.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count8
    Exact Mass589.2067520 g/mol
    Monoisotopic Mass589.2067520 g/mol
    Topological Polar Surface Area103 Ų
    Heavy Atom Count41
    Formal Charge0
    Complexity871
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1