3-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one;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-(3,5-dimethylpyrazin-2-yl)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-3-methyl-2-pyridinyl)ethanone;1-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-3-methoxypropan-2-one;2-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;6-[2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone

C157H183F9N28O23S7 — CID 157203651

IUPAC3-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one;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-(3,5-dimethylpyrazin-2-yl)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-3-methyl-2-pyridinyl)ethanone;1-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-3-methoxypropan-2-one;2-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;6-[2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone
SMILESCC#CCOc1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCCCC4)C(N)=N3)c2)nc1.CN1CCC2(CC1)C(N)=N[C@](C)(c1cc(CC(=O)C(F)F)ccc1F)CS2(=O)=O.COCC(=O)Cc1ccc(F)c([C@]2(C)CS(=O)(=O)C3(CCN(C)CC3)C(N)=N2)c1.C[C@@]1(c2cc(CC(=O)c3ccc(C#N)cn3)ccc2F)CS(=O)(=O)C2(CNC2)C(N)=N1.Cc1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CNC4)C(N)=N3)c2)nc1.Cc1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)CC4)C(N)=N3)c2)c(C)n1.[C-]#[N+]c1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)CC4)C(N)=N3)c2)c(C)c1
InChIInChI=1S/C27H30FN3O4S.C25H28FN5O3S.C24H30FN5O3S.C21H20FN5O3S.C21H23FN4O3S.C20H28FN3O4S.C19H24F3N3O3S/c1-3-4-14-35-20-9-11-23(30-17-20)24(32)16-19-8-10-22(28)21(15-19)26(2)18-36(33,34)27(25(29)31-26)12-6-5-7-13-27;1-16-11-18(28-3)14-29-22(16)21(32)13-17-5-6-20(26)19(12-17)24(2)15-35(33,34)25(23(27)30-24)7-9-31(4)10-8-25;1-15-13-27-21(16(2)28-15)20(31)12-17-5-6-19(25)18(11-17)23(3)14-34(32,33)24(22(26)29-23)7-9-30(4)10-8-24;1-20(12-31(29,30)21(10-25-11-21)19(24)27-20)15-6-13(2-4-16(15)22)7-18(28)17-5-3-14(8-23)9-26-17;1-13-3-6-17(25-9-13)18(27)8-14-4-5-16(22)15(7-14)20(2)12-30(28,29)21(10-24-11-21)19(23)26-20;1-19(16-11-14(4-5-17(16)21)10-15(25)12-28-3)13-29(26,27)20(18(22)23-19)6-8-24(2)9-7-20;1-18(13-9-12(3-4-14(13)20)10-15(26)16(21)22)11-29(27,28)19(17(23)24-18)5-7-25(2)8-6-19/h8-11,15,17H,5-7,12-14,16,18H2,1-2H3,(H2,29,31);5-6,11-12,14H,7-10,13,15H2,1-2,4H3,(H2,27,30);5-6,11,13H,7-10,12,14H2,1-4H3,(H2,26,29);2-6,9,25H,7,10-12H2,1H3,(H2,24,27);3-7,9,24H,8,10-12H2,1-2H3,(H2,23,26);4-5,11H,6-10,12-13H2,1-3H3,(H2,22,23);3-4,9,16H,5-8,10-11H2,1-2H3,(H2,23,24)/t26-;24-;23-;2*20-;19-;18-/m0000000/s1
InChIKeyARCBQGJSHBGAFV-ZNRVEVICSA-N
MW3225.81 g/mol
LogP13.72
Rot. Bonds31

About 3-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one;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-(3,5-dimethylpyrazin-2-yl)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-3-methyl-2-pyridinyl)ethanone;1-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-3-methoxypropan-2-one;2-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;6-[2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone

3-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one;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-(3,5-dimethylpyrazin-2-yl)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-3-methyl-2-pyridinyl)ethanone;1-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-3-methoxypropan-2-one;2-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;6-[2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone (PubChem CID 157203651) has the molecular formula C157H183F9N28O23S7 and a molecular weight of 3225.81 g/mol. Its IUPAC name is 3-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one;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-(3,5-dimethylpyrazin-2-yl)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-3-methyl-2-pyridinyl)ethanone;1-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-3-methoxypropan-2-one;2-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;6-[2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name3-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one;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-(3,5-dimethylpyrazin-2-yl)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-3-methyl-2-pyridinyl)ethanone;1-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-3-methoxypropan-2-one;2-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;6-[2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone
PubChem CID157203651
Molecular FormulaC157H183F9N28O23S7
Molecular Weight3225.81 g/mol
Exact Mass3223.19
IUPAC Name3-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one;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-(3,5-dimethylpyrazin-2-yl)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-3-methyl-2-pyridinyl)ethanone;1-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-3-methoxypropan-2-one;2-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;6-[2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone
SMILESCC#CCOc1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCCCC4)C(N)=N3)c2)nc1.CN1CCC2(CC1)C(N)=N[C@](C)(c1cc(CC(=O)C(F)F)ccc1F)CS2(=O)=O.COCC(=O)Cc1ccc(F)c([C@]2(C)CS(=O)(=O)C3(CCN(C)CC3)C(N)=N2)c1.C[C@@]1(c2cc(CC(=O)c3ccc(C#N)cn3)ccc2F)CS(=O)(=O)C2(CNC2)C(N)=N1.Cc1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CNC4)C(N)=N3)c2)nc1.Cc1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)CC4)C(N)=N3)c2)c(C)n1.[C-]#[N+]c1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)CC4)C(N)=N3)c2)c(C)c1
InChIInChI=1S/C27H30FN3O4S.C25H28FN5O3S.C24H30FN5O3S.C21H20FN5O3S.C21H23FN4O3S.C20H28FN3O4S.C19H24F3N3O3S/c1-3-4-14-35-20-9-11-23(30-17-20)24(32)16-19-8-10-22(28)21(15-19)26(2)18-36(33,34)27(25(29)31-26)12-6-5-7-13-27;1-16-11-18(28-3)14-29-22(16)21(32)13-17-5-6-20(26)19(12-17)24(2)15-35(33,34)25(23(27)30-24)7-9-31(4)10-8-25;1-15-13-27-21(16(2)28-15)20(31)12-17-5-6-19(25)18(11-17)23(3)14-34(32,33)24(22(26)29-23)7-9-30(4)10-8-24;1-20(12-31(29,30)21(10-25-11-21)19(24)27-20)15-6-13(2-4-16(15)22)7-18(28)17-5-3-14(8-23)9-26-17;1-13-3-6-17(25-9-13)18(27)8-14-4-5-16(22)15(7-14)20(2)12-30(28,29)21(10-24-11-21)19(23)26-20;1-19(16-11-14(4-5-17(16)21)10-15(25)12-28-3)13-29(26,27)20(18(22)23-19)6-8-24(2)9-7-20;1-18(13-9-12(3-4-14(13)20)10-15(26)16(21)22)11-29(27,28)19(17(23)24-18)5-7-25(2)8-6-19/h8-11,15,17H,5-7,12-14,16,18H2,1-2H3,(H2,29,31);5-6,11-12,14H,7-10,13,15H2,1-2,4H3,(H2,27,30);5-6,11,13H,7-10,12,14H2,1-4H3,(H2,26,29);2-6,9,25H,7,10-12H2,1H3,(H2,24,27);3-7,9,24H,8,10-12H2,1-2H3,(H2,23,26);4-5,11H,6-10,12-13H2,1-3H3,(H2,22,23);3-4,9,16H,5-8,10-11H2,1-2H3,(H2,23,24)/t26-;24-;23-;2*20-;19-;18-/m0000000/s1
InChIKeyARCBQGJSHBGAFV-ZNRVEVICSA-N
XLogP13.72
TPSA788.10 Ų
H-Bond Donors9
H-Bond Acceptors50
Rotatable Bonds31
Heavy Atoms224
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003225.81
LogP ≤ 513.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

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

Analyze 3-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one;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-(3,5-dimethylpyrazin-2-yl)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-3-methyl-2-pyridinyl)ethanone;1-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-3-methoxypropan-2-one;2-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;6-[2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-[3-(difluoromethyl)-5-isocyano-2-pyridinyl]ethanone
CID 158165083
2-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 153235513
6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 161191920
N-[3-[(8R)-10-amino-6,6-dihydroxy-2,8-dimethyl-6λ4-thia-2,9-diazaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide
CID 118662266
2-[3-[(6S)-8-amino-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone
CID 161049480
2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone
CID 158401285
2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-[5-(trifluoromethoxy)-2-pyridinyl]ethanone
CID 159714155
2-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone
CID 161444056
2-[3-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone
CID 158480383
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone
CID 147397001
6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile
CID 149479036
1-[5-(4-aminobut-2-ynoxy)-2-pyridinyl]-2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]ethanone
CID 148827557

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one;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-(3,5-dimethylpyrazin-2-yl)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-3-methyl-2-pyridinyl)ethanone;1-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-3-methoxypropan-2-one;2-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;6-[2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone?
The IUPAC name of 3-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one;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-(3,5-dimethylpyrazin-2-yl)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-3-methyl-2-pyridinyl)ethanone;1-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-3-methoxypropan-2-one;2-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;6-[2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone (CID 157203651) is 3-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one;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-(3,5-dimethylpyrazin-2-yl)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-3-methyl-2-pyridinyl)ethanone;1-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-3-methoxypropan-2-one;2-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;6-[2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone.
What is the SMILES notation for 3-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one;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-(3,5-dimethylpyrazin-2-yl)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-3-methyl-2-pyridinyl)ethanone;1-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-3-methoxypropan-2-one;2-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;6-[2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone?
The canonical SMILES for 3-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one;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-(3,5-dimethylpyrazin-2-yl)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-3-methyl-2-pyridinyl)ethanone;1-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-3-methoxypropan-2-one;2-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;6-[2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone is CC#CCOc1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCCCC4)C(N)=N3)c2)nc1.CN1CCC2(CC1)C(N)=N[C@](C)(c1cc(CC(=O)C(F)F)ccc1F)CS2(=O)=O.COCC(=O)Cc1ccc(F)c([C@]2(C)CS(=O)(=O)C3(CCN(C)CC3)C(N)=N2)c1.C[C@@]1(c2cc(CC(=O)c3ccc(C#N)cn3)ccc2F)CS(=O)(=O)C2(CNC2)C(N)=N1.Cc1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CNC4)C(N)=N3)c2)nc1.Cc1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)CC4)C(N)=N3)c2)c(C)n1.[C-]#[N+]c1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CCN(C)CC4)C(N)=N3)c2)c(C)c1.
What is the InChIKey of 3-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one;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-(3,5-dimethylpyrazin-2-yl)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-3-methyl-2-pyridinyl)ethanone;1-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-3-methoxypropan-2-one;2-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;6-[2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone?
The InChIKey is ARCBQGJSHBGAFV-ZNRVEVICSA-N. The full InChI is InChI=1S/C27H30FN3O4S.C25H28FN5O3S.C24H30FN5O3S.C21H20FN5O3S.C21H23FN4O3S.C20H28FN3O4S.C19H24F3N3O3S/c1-3-4-14-35-20-9-11-23(30-17-20)24(32)16-19-8-10-22(28)21(15-19)26(2)18-36(33,34)27(25(29)31-26)12-6-5-7-13-27;1-16-11-18(28-3)14-29-22(16)21(32)13-17-5-6-20(26)19(12-17)24(2)15-35(33,34)25(23(27)30-24)7-9-31(4)10-8-25;1-15-13-27-21(16(2)28-15)20(31)12-17-5-6-19(25)18(11-17)23(3)14-34(32,33)24(22(26)29-23)7-9-30(4)10-8-24;1-20(12-31(29,30)21(10-25-11-21)19(24)27-20)15-6-13(2-4-16(15)22)7-18(28)17-5-3-14(8-23)9-26-17;1-13-3-6-17(25-9-13)18(27)8-14-4-5-16(22)15(7-14)20(2)12-30(28,29)21(10-24-11-21)19(23)26-20;1-19(16-11-14(4-5-17(16)21)10-15(25)12-28-3)13-29(26,27)20(18(22)23-19)6-8-24(2)9-7-20;1-18(13-9-12(3-4-14(13)20)10-15(26)16(21)22)11-29(27,28)19(17(23)24-18)5-7-25(2)8-6-19/h8-11,15,17H,5-7,12-14,16,18H2,1-2H3,(H2,29,31);5-6,11-12,14H,7-10,13,15H2,1-2,4H3,(H2,27,30);5-6,11,13H,7-10,12,14H2,1-4H3,(H2,26,29);2-6,9,25H,7,10-12H2,1H3,(H2,24,27);3-7,9,24H,8,10-12H2,1-2H3,(H2,23,26);4-5,11H,6-10,12-13H2,1-3H3,(H2,22,23);3-4,9,16H,5-8,10-11H2,1-2H3,(H2,23,24)/t26-;24-;23-;2*20-;19-;18-/m0000000/s1.
What are the key properties of 3-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one;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-(3,5-dimethylpyrazin-2-yl)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-3-methyl-2-pyridinyl)ethanone;1-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-3-methoxypropan-2-one;2-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;6-[2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone?
3-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one;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-(3,5-dimethylpyrazin-2-yl)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-3-methyl-2-pyridinyl)ethanone;1-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-3-methoxypropan-2-one;2-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;6-[2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone has a molecular weight of 3225.81 g/mol, XLogP of 13.72, 31 rotatable bonds, 9 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one;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-(3,5-dimethylpyrazin-2-yl)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-3-methyl-2-pyridinyl)ethanone;1-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1λ6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-3-methoxypropan-2-one;2-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone;6-[2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(7R)-9-amino-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone is sourced from PubChem (CID 157203651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).