2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-chloropyrazin-2-yl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone;bis(2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone)

C157H176ClF10N31O22S7 — CID 160713873

IUPAC2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-chloropyrazin-2-yl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone;bis(2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone)
SMILESCN1CCC2(C1)C(N)=N[C@](C)(c1cc(CC(=O)c3ccc(F)cn3)ccc1F)CS2(=O)=O.CN1CCC2(C1)C(N)=N[C@](C)(c1cc(CC(=O)c3ccc(OC(F)F)cn3)ccc1F)CS2(=O)=O.CN1CCC2(C1)C(N)=N[C@](C)(c1cc(CC(=O)c3cnc(Cl)cn3)ccc1F)CS2(=O)=O.Cc1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)C4)C(N)=N3)c2)nc1.Cc1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)C4)C(N)=N3)c2)nc1.Cc1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)C4)C(N)=N3)c2)cn1.[C-]#[N+]c1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)C4)C(N)=N3)c2)nc1
InChIInChI=1S/C23H25F3N4O4S.C23H24FN5O3S.2C23H27FN4O3S.C22H24F2N4O3S.C22H26FN5O3S.C21H23ClFN5O3S/c1-22(13-35(32,33)23(20(27)29-22)7-8-30(2)12-23)16-9-14(3-5-17(16)24)10-19(31)18-6-4-15(11-28-18)34-21(25)26;1-22(14-33(31,32)23(21(25)28-22)8-9-29(3)13-23)17-10-15(4-6-18(17)24)11-20(30)19-7-5-16(26-2)12-27-19;2*1-15-4-7-19(26-12-15)20(29)11-16-5-6-18(24)17(10-16)22(2)14-32(30,31)23(21(25)27-22)8-9-28(3)13-23;1-21(13-32(30,31)22(20(25)27-21)7-8-28(2)12-22)16-9-14(3-5-17(16)24)10-19(29)18-6-4-15(23)11-26-18;1-14-10-26-18(11-25-14)19(29)9-15-4-5-17(23)16(8-15)21(2)13-32(30,31)22(20(24)27-21)6-7-28(3)12-22;1-20(12-32(30,31)21(19(24)27-20)5-6-28(2)11-21)14-7-13(3-4-15(14)23)8-17(29)16-9-26-18(22)10-25-16/h3-6,9,11,21H,7-8,10,12-13H2,1-2H3,(H2,27,29);4-7,10,12H,8-9,11,13-14H2,1,3H3,(H2,25,28);2*4-7,10,12H,8-9,11,13-14H2,1-3H3,(H2,25,27);3-6,9,11H,7-8,10,12-13H2,1-2H3,(H2,25,27);4-5,8,10-11H,6-7,9,12-13H2,1-3H3,(H2,24,27);3-4,7,9-10H,5-6,8,11-12H2,1-2H3,(H2,24,27)/t4*22-,23?;2*21-,22?;20-,21?/m0000000/s1
InChIKeyRSFBTAPODUMVHK-VZLHHNKWSA-N
MW3299.23 g/mol
LogP13.71
Rot. Bonds30

About 2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-chloropyrazin-2-yl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone;bis(2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone)

2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-chloropyrazin-2-yl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone;bis(2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone) (PubChem CID 160713873) has the molecular formula C157H176ClF10N31O22S7 and a molecular weight of 3299.23 g/mol. Its IUPAC name is 2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-chloropyrazin-2-yl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone;bis(2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone).

Molecular Properties

Compound Name2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-chloropyrazin-2-yl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone;bis(2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone)
PubChem CID160713873
Molecular FormulaC157H176ClF10N31O22S7
Molecular Weight3299.23 g/mol
Exact Mass3296.12
IUPAC Name2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-chloropyrazin-2-yl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone;bis(2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone)
SMILESCN1CCC2(C1)C(N)=N[C@](C)(c1cc(CC(=O)c3ccc(F)cn3)ccc1F)CS2(=O)=O.CN1CCC2(C1)C(N)=N[C@](C)(c1cc(CC(=O)c3ccc(OC(F)F)cn3)ccc1F)CS2(=O)=O.CN1CCC2(C1)C(N)=N[C@](C)(c1cc(CC(=O)c3cnc(Cl)cn3)ccc1F)CS2(=O)=O.Cc1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)C4)C(N)=N3)c2)nc1.Cc1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)C4)C(N)=N3)c2)nc1.Cc1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)C4)C(N)=N3)c2)cn1.[C-]#[N+]c1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)C4)C(N)=N3)c2)nc1
InChIInChI=1S/C23H25F3N4O4S.C23H24FN5O3S.2C23H27FN4O3S.C22H24F2N4O3S.C22H26FN5O3S.C21H23ClFN5O3S/c1-22(13-35(32,33)23(20(27)29-22)7-8-30(2)12-23)16-9-14(3-5-17(16)24)10-19(31)18-6-4-15(11-28-18)34-21(25)26;1-22(14-33(31,32)23(21(25)28-22)8-9-29(3)13-23)17-10-15(4-6-18(17)24)11-20(30)19-7-5-16(26-2)12-27-19;2*1-15-4-7-19(26-12-15)20(29)11-16-5-6-18(24)17(10-16)22(2)14-32(30,31)23(21(25)27-22)8-9-28(3)13-23;1-21(13-32(30,31)22(20(25)27-21)7-8-28(2)12-22)16-9-14(3-5-17(16)24)10-19(29)18-6-4-15(23)11-26-18;1-14-10-26-18(11-25-14)19(29)9-15-4-5-17(23)16(8-15)21(2)13-32(30,31)22(20(24)27-21)6-7-28(3)12-22;1-20(12-32(30,31)21(19(24)27-20)5-6-28(2)11-21)14-7-13(3-4-15(14)23)8-17(29)16-9-26-18(22)10-25-16/h3-6,9,11,21H,7-8,10,12-13H2,1-2H3,(H2,27,29);4-7,10,12H,8-9,11,13-14H2,1,3H3,(H2,25,28);2*4-7,10,12H,8-9,11,13-14H2,1-3H3,(H2,25,27);3-6,9,11H,7-8,10,12-13H2,1-2H3,(H2,25,27);4-5,8,10-11H,6-7,9,12-13H2,1-3H3,(H2,24,27);3-4,7,9-10H,5-6,8,11-12H2,1-2H3,(H2,24,27)/t4*22-,23?;2*21-,22?;20-,21?/m0000000/s1
InChIKeyRSFBTAPODUMVHK-VZLHHNKWSA-N
XLogP13.71
TPSA779.41 Ų
H-Bond Donors7
H-Bond Acceptors52
Rotatable Bonds30
Heavy Atoms228
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003299.23
LogP ≤ 513.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-chloropyrazin-2-yl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone;bis(2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-chloropyrazin-2-yl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone;bis(2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone)?
The IUPAC name of 2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-chloropyrazin-2-yl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone;bis(2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone) (CID 160713873) is 2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-chloropyrazin-2-yl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone;bis(2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone).
What is the SMILES notation for 2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-chloropyrazin-2-yl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone;bis(2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone)?
The canonical SMILES for 2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-chloropyrazin-2-yl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone;bis(2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone) is CN1CCC2(C1)C(N)=N[C@](C)(c1cc(CC(=O)c3ccc(F)cn3)ccc1F)CS2(=O)=O.CN1CCC2(C1)C(N)=N[C@](C)(c1cc(CC(=O)c3ccc(OC(F)F)cn3)ccc1F)CS2(=O)=O.CN1CCC2(C1)C(N)=N[C@](C)(c1cc(CC(=O)c3cnc(Cl)cn3)ccc1F)CS2(=O)=O.Cc1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)C4)C(N)=N3)c2)nc1.Cc1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)C4)C(N)=N3)c2)nc1.Cc1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)C4)C(N)=N3)c2)cn1.[C-]#[N+]c1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)C4)C(N)=N3)c2)nc1.
What is the InChIKey of 2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-chloropyrazin-2-yl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone;bis(2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone)?
The InChIKey is RSFBTAPODUMVHK-VZLHHNKWSA-N. The full InChI is InChI=1S/C23H25F3N4O4S.C23H24FN5O3S.2C23H27FN4O3S.C22H24F2N4O3S.C22H26FN5O3S.C21H23ClFN5O3S/c1-22(13-35(32,33)23(20(27)29-22)7-8-30(2)12-23)16-9-14(3-5-17(16)24)10-19(31)18-6-4-15(11-28-18)34-21(25)26;1-22(14-33(31,32)23(21(25)28-22)8-9-29(3)13-23)17-10-15(4-6-18(17)24)11-20(30)19-7-5-16(26-2)12-27-19;2*1-15-4-7-19(26-12-15)20(29)11-16-5-6-18(24)17(10-16)22(2)14-32(30,31)23(21(25)27-22)8-9-28(3)13-23;1-21(13-32(30,31)22(20(25)27-21)7-8-28(2)12-22)16-9-14(3-5-17(16)24)10-19(29)18-6-4-15(23)11-26-18;1-14-10-26-18(11-25-14)19(29)9-15-4-5-17(23)16(8-15)21(2)13-32(30,31)22(20(24)27-21)6-7-28(3)12-22;1-20(12-32(30,31)21(19(24)27-20)5-6-28(2)11-21)14-7-13(3-4-15(14)23)8-17(29)16-9-26-18(22)10-25-16/h3-6,9,11,21H,7-8,10,12-13H2,1-2H3,(H2,27,29);4-7,10,12H,8-9,11,13-14H2,1,3H3,(H2,25,28);2*4-7,10,12H,8-9,11,13-14H2,1-3H3,(H2,25,27);3-6,9,11H,7-8,10,12-13H2,1-2H3,(H2,25,27);4-5,8,10-11H,6-7,9,12-13H2,1-3H3,(H2,24,27);3-4,7,9-10H,5-6,8,11-12H2,1-2H3,(H2,24,27)/t4*22-,23?;2*21-,22?;20-,21?/m0000000/s1.
What are the key properties of 2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-chloropyrazin-2-yl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone;bis(2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone)?
2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-chloropyrazin-2-yl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone;bis(2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone) has a molecular weight of 3299.23 g/mol, XLogP of 13.71, 30 rotatable bonds, 7 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-chloropyrazin-2-yl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone;2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone;bis(2-[3-[(8R)-10-amino-2,8-dimethyl-6,6-dioxo-6λ6-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone) is sourced from PubChem (CID 160713873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).