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-but-2-ynoxy-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-(3,5-dimethylpyrazin-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-(3,5-dimethyl-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-(fluoromethoxy)-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-3-methyl-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone

C167H190F9N31O23S7 — CID 160652561

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-but-2-ynoxy-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-(3,5-dimethylpyrazin-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-(3,5-dimethyl-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-(fluoromethoxy)-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-3-methyl-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone
SMILESCC#CCOc1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)C4)C(N)=N3)c2)nc1.CN1CCC2(C1)C(N)=N[C@](C)(c1cc(CC(=O)c3ccc(OCF)cn3)ccc1F)CS2(=O)=O.CN1CCC2(CC1)C(N)=N[C@](C)(c1cc(CC(=O)c3ccc(F)cn3)ccc1F)CS2(=O)=O.Cc1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)C4)C(N)=N3)c2)c(C)c1.Cc1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)C4)C(N)=N3)c2)c(C)n1.[C-]#[N+]c1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)CC4)C(N)=N3)c2)nc1.[C-]#[N+]c1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)C4)C(N)=N3)c2)c(C)c1
InChIInChI=1S/C26H29FN4O4S.2C24H26FN5O3S.C24H29FN4O3S.C23H26F2N4O4S.C23H26F2N4O3S.C23H28FN5O3S/c1-4-5-12-35-19-7-9-22(29-15-19)23(32)14-18-6-8-21(27)20(13-18)25(2)17-36(33,34)26(24(28)30-25)10-11-31(3)16-26;1-15-9-17(27-3)12-28-21(15)20(31)11-16-5-6-19(25)18(10-16)23(2)14-34(32,33)24(22(26)29-23)7-8-30(4)13-24;1-23(15-34(32,33)24(22(26)29-23)8-10-30(3)11-9-24)18-12-16(4-6-19(18)25)13-21(31)20-7-5-17(27-2)14-28-20;1-15-9-16(2)21(27-12-15)20(30)11-17-5-6-19(25)18(10-17)23(3)14-33(31,32)24(22(26)28-23)7-8-29(4)13-24;1-22(13-34(31,32)23(21(26)28-22)7-8-29(2)12-23)17-9-15(3-5-18(17)25)10-20(30)19-6-4-16(11-27-19)33-14-24;1-22(14-33(31,32)23(21(26)28-22)7-9-29(2)10-8-23)17-11-15(3-5-18(17)25)12-20(30)19-6-4-16(24)13-27-19;1-14-11-26-20(15(2)27-14)19(30)10-16-5-6-18(24)17(9-16)22(3)13-33(31,32)23(21(25)28-22)7-8-29(4)12-23/h6-9,13,15H,10-12,14,16-17H2,1-3H3,(H2,28,30);5-6,9-10,12H,7-8,11,13-14H2,1-2,4H3,(H2,26,29);4-7,12,14H,8-11,13,15H2,1,3H3,(H2,26,29);5-6,9-10,12H,7-8,11,13-14H2,1-4H3,(H2,26,28);3-6,9,11H,7-8,10,12-14H2,1-2H3,(H2,26,28);3-6,11,13H,7-10,12,14H2,1-2H3,(H2,26,28);5-6,9,11H,7-8,10,12-13H2,1-4H3,(H2,25,28)/t25-,26?;23-,24?;23-;23-,24?;22-,23?;22-;22-,23?/m0000000/s1
InChIKeyRKPRTTAOTCMDMR-FPWAJPQVSA-N
MW3395.00 g/mol
LogP15.71
Rot. Bonds32

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-but-2-ynoxy-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-(3,5-dimethylpyrazin-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-(3,5-dimethyl-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-(fluoromethoxy)-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-3-methyl-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-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-but-2-ynoxy-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-(3,5-dimethylpyrazin-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-(3,5-dimethyl-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-(fluoromethoxy)-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-3-methyl-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone (PubChem CID 160652561) has the molecular formula C167H190F9N31O23S7 and a molecular weight of 3395.00 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-but-2-ynoxy-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-(3,5-dimethylpyrazin-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-(3,5-dimethyl-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-(fluoromethoxy)-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-3-methyl-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-isocyano-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-but-2-ynoxy-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-(3,5-dimethylpyrazin-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-(3,5-dimethyl-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-(fluoromethoxy)-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-3-methyl-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone
PubChem CID160652561
Molecular FormulaC167H190F9N31O23S7
Molecular Weight3395.00 g/mol
Exact Mass3392.26
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-but-2-ynoxy-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-(3,5-dimethylpyrazin-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-(3,5-dimethyl-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-(fluoromethoxy)-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-3-methyl-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone
SMILESCC#CCOc1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)C4)C(N)=N3)c2)nc1.CN1CCC2(C1)C(N)=N[C@](C)(c1cc(CC(=O)c3ccc(OCF)cn3)ccc1F)CS2(=O)=O.CN1CCC2(CC1)C(N)=N[C@](C)(c1cc(CC(=O)c3ccc(F)cn3)ccc1F)CS2(=O)=O.Cc1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)C4)C(N)=N3)c2)c(C)c1.Cc1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)C4)C(N)=N3)c2)c(C)n1.[C-]#[N+]c1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)CC4)C(N)=N3)c2)nc1.[C-]#[N+]c1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)C4)C(N)=N3)c2)c(C)c1
InChIInChI=1S/C26H29FN4O4S.2C24H26FN5O3S.C24H29FN4O3S.C23H26F2N4O4S.C23H26F2N4O3S.C23H28FN5O3S/c1-4-5-12-35-19-7-9-22(29-15-19)23(32)14-18-6-8-21(27)20(13-18)25(2)17-36(33,34)26(24(28)30-25)10-11-31(3)16-26;1-15-9-17(27-3)12-28-21(15)20(31)11-16-5-6-19(25)18(10-16)23(2)14-34(32,33)24(22(26)29-23)7-8-30(4)13-24;1-23(15-34(32,33)24(22(26)29-23)8-10-30(3)11-9-24)18-12-16(4-6-19(18)25)13-21(31)20-7-5-17(27-2)14-28-20;1-15-9-16(2)21(27-12-15)20(30)11-17-5-6-19(25)18(10-17)23(3)14-33(31,32)24(22(26)28-23)7-8-29(4)13-24;1-22(13-34(31,32)23(21(26)28-22)7-8-29(2)12-23)17-9-15(3-5-18(17)25)10-20(30)19-6-4-16(11-27-19)33-14-24;1-22(14-33(31,32)23(21(26)28-22)7-9-29(2)10-8-23)17-11-15(3-5-18(17)25)12-20(30)19-6-4-16(24)13-27-19;1-14-11-26-20(15(2)27-14)19(30)10-16-5-6-18(24)17(9-16)22(3)13-33(31,32)23(21(25)28-22)7-8-29(4)12-23/h6-9,13,15H,10-12,14,16-17H2,1-3H3,(H2,28,30);5-6,9-10,12H,7-8,11,13-14H2,1-2,4H3,(H2,26,29);4-7,12,14H,8-11,13,15H2,1,3H3,(H2,26,29);5-6,9-10,12H,7-8,11,13-14H2,1-4H3,(H2,26,28);3-6,9,11H,7-8,10,12-14H2,1-2H3,(H2,26,28);3-6,11,13H,7-10,12,14H2,1-2H3,(H2,26,28);5-6,9,11H,7-8,10,12-13H2,1-4H3,(H2,25,28)/t25-,26?;23-,24?;23-;23-,24?;22-,23?;22-;22-,23?/m0000000/s1
InChIKeyRKPRTTAOTCMDMR-FPWAJPQVSA-N
XLogP15.71
TPSA780.11 Ų
H-Bond Donors7
H-Bond Acceptors52
Rotatable Bonds32
Heavy Atoms237
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003395.00
LogP ≤ 515.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1052

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-but-2-ynoxy-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-(3,5-dimethylpyrazin-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-(3,5-dimethyl-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-(fluoromethoxy)-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-3-methyl-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-but-2-ynoxy-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-(3,5-dimethylpyrazin-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-(3,5-dimethyl-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-(fluoromethoxy)-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-3-methyl-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-isocyano-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-but-2-ynoxy-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-(3,5-dimethylpyrazin-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-(3,5-dimethyl-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-(fluoromethoxy)-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-3-methyl-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone (CID 160652561) 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-but-2-ynoxy-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-(3,5-dimethylpyrazin-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-(3,5-dimethyl-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-(fluoromethoxy)-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-3-methyl-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-isocyano-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-but-2-ynoxy-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-(3,5-dimethylpyrazin-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-(3,5-dimethyl-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-(fluoromethoxy)-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-3-methyl-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-isocyano-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-but-2-ynoxy-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-(3,5-dimethylpyrazin-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-(3,5-dimethyl-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-(fluoromethoxy)-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-3-methyl-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone is CC#CCOc1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)C4)C(N)=N3)c2)nc1.CN1CCC2(C1)C(N)=N[C@](C)(c1cc(CC(=O)c3ccc(OCF)cn3)ccc1F)CS2(=O)=O.CN1CCC2(CC1)C(N)=N[C@](C)(c1cc(CC(=O)c3ccc(F)cn3)ccc1F)CS2(=O)=O.Cc1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)C4)C(N)=N3)c2)c(C)c1.Cc1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)C4)C(N)=N3)c2)c(C)n1.[C-]#[N+]c1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)CC4)C(N)=N3)c2)nc1.[C-]#[N+]c1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)C4)C(N)=N3)c2)c(C)c1.
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-but-2-ynoxy-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-(3,5-dimethylpyrazin-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-(3,5-dimethyl-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-(fluoromethoxy)-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-3-methyl-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone?
The InChIKey is RKPRTTAOTCMDMR-FPWAJPQVSA-N. The full InChI is InChI=1S/C26H29FN4O4S.2C24H26FN5O3S.C24H29FN4O3S.C23H26F2N4O4S.C23H26F2N4O3S.C23H28FN5O3S/c1-4-5-12-35-19-7-9-22(29-15-19)23(32)14-18-6-8-21(27)20(13-18)25(2)17-36(33,34)26(24(28)30-25)10-11-31(3)16-26;1-15-9-17(27-3)12-28-21(15)20(31)11-16-5-6-19(25)18(10-16)23(2)14-34(32,33)24(22(26)29-23)7-8-30(4)13-24;1-23(15-34(32,33)24(22(26)29-23)8-10-30(3)11-9-24)18-12-16(4-6-19(18)25)13-21(31)20-7-5-17(27-2)14-28-20;1-15-9-16(2)21(27-12-15)20(30)11-17-5-6-19(25)18(10-17)23(3)14-33(31,32)24(22(26)28-23)7-8-29(4)13-24;1-22(13-34(31,32)23(21(26)28-22)7-8-29(2)12-23)17-9-15(3-5-18(17)25)10-20(30)19-6-4-16(11-27-19)33-14-24;1-22(14-33(31,32)23(21(26)28-22)7-9-29(2)10-8-23)17-11-15(3-5-18(17)25)12-20(30)19-6-4-16(24)13-27-19;1-14-11-26-20(15(2)27-14)19(30)10-16-5-6-18(24)17(9-16)22(3)13-33(31,32)23(21(25)28-22)7-8-29(4)12-23/h6-9,13,15H,10-12,14,16-17H2,1-3H3,(H2,28,30);5-6,9-10,12H,7-8,11,13-14H2,1-2,4H3,(H2,26,29);4-7,12,14H,8-11,13,15H2,1,3H3,(H2,26,29);5-6,9-10,12H,7-8,11,13-14H2,1-4H3,(H2,26,28);3-6,9,11H,7-8,10,12-14H2,1-2H3,(H2,26,28);3-6,11,13H,7-10,12,14H2,1-2H3,(H2,26,28);5-6,9,11H,7-8,10,12-13H2,1-4H3,(H2,25,28)/t25-,26?;23-,24?;23-;23-,24?;22-,23?;22-;22-,23?/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-but-2-ynoxy-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-(3,5-dimethylpyrazin-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-(3,5-dimethyl-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-(fluoromethoxy)-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-3-methyl-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-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-but-2-ynoxy-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-(3,5-dimethylpyrazin-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-(3,5-dimethyl-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-(fluoromethoxy)-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-3-methyl-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone has a molecular weight of 3395.00 g/mol, XLogP of 15.71, 32 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-but-2-ynoxy-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-(3,5-dimethylpyrazin-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-(3,5-dimethyl-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-(fluoromethoxy)-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-3-methyl-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone;2-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-isocyano-2-pyridinyl)ethanone is sourced from PubChem (CID 160652561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).