3-[2-[6-acetyl-3-amino-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl]-2-oxoethyl]benzonitrile;1-[3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile;2-[3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C116H96F18N18O9S9 — CID 161064995

IUPAC3-[2-[6-acetyl-3-amino-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl]-2-oxoethyl]benzonitrile;1-[3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile;2-[3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCC(=O)N1CCc2nc3sc(C(=O)Cc4cccc(C#N)c4)c(N)c3c(C(F)(F)F)c2C1.COc1ccc(CCC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)cc1OC.Cc1csc(CC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCC3)n1.Cc1csc(CC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)n1.Cc1csc(CC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCCC4)n1.N#Cc1cccc(CC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)c1
InChIInChI=1S/C22H17F3N4O2S.C22H21F3N2O3S.C20H14F3N3OS.C18H16F3N3OS2.2C17H14F3N3OS2/c1-11(30)29-6-5-15-14(10-29)18(22(23,24)25)17-19(27)20(32-21(17)28-15)16(31)8-12-3-2-4-13(7-12)9-26;1-29-15-9-7-11(10-16(15)30-2)6-8-14(28)20-19(26)17-18(22(23,24)25)12-4-3-5-13(12)27-21(17)31-20;21-20(22,23)16-12-5-2-6-13(12)26-19-15(16)17(25)18(28-19)14(27)8-10-3-1-4-11(7-10)9-24;1-8-7-26-12(23-8)6-11(25)16-15(22)13-14(18(19,20)21)9-4-2-3-5-10(9)24-17(13)27-16;1-7-6-25-11(22-7)5-10(24)15-14(21)12-13(17(18,19)20)8-3-2-4-9(8)23-16(12)26-15;1-9-7-25-14(22-9)5-10(24)8-26-16-12(6-21)15(17(18,19)20)11-3-2-4-13(11)23-16/h2-4,7H,5-6,8,10,27H2,1H3;7,9-10H,3-6,8,26H2,1-2H3;1,3-4,7H,2,5-6,8,25H2;7H,2-6,22H2,1H3;6H,2-5,21H2,1H3;7H,2-5,8H2,1H3
InChIKeyUDXCNNJUDLIFGS-UHFFFAOYSA-N
MW2516.73 g/mol
LogP27.67
Rot. Bonds23

About 3-[2-[6-acetyl-3-amino-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl]-2-oxoethyl]benzonitrile;1-[3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile;2-[3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

3-[2-[6-acetyl-3-amino-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl]-2-oxoethyl]benzonitrile;1-[3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile;2-[3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 161064995) has the molecular formula C116H96F18N18O9S9 and a molecular weight of 2516.73 g/mol. Its IUPAC name is 3-[2-[6-acetyl-3-amino-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl]-2-oxoethyl]benzonitrile;1-[3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile;2-[3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name3-[2-[6-acetyl-3-amino-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl]-2-oxoethyl]benzonitrile;1-[3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile;2-[3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID161064995
Molecular FormulaC116H96F18N18O9S9
Molecular Weight2516.73 g/mol
Exact Mass2514.48
IUPAC Name3-[2-[6-acetyl-3-amino-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl]-2-oxoethyl]benzonitrile;1-[3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile;2-[3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCC(=O)N1CCc2nc3sc(C(=O)Cc4cccc(C#N)c4)c(N)c3c(C(F)(F)F)c2C1.COc1ccc(CCC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)cc1OC.Cc1csc(CC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCC3)n1.Cc1csc(CC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)n1.Cc1csc(CC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCCC4)n1.N#Cc1cccc(CC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)c1
InChIInChI=1S/C22H17F3N4O2S.C22H21F3N2O3S.C20H14F3N3OS.C18H16F3N3OS2.2C17H14F3N3OS2/c1-11(30)29-6-5-15-14(10-29)18(22(23,24)25)17-19(27)20(32-21(17)28-15)16(31)8-12-3-2-4-13(7-12)9-26;1-29-15-9-7-11(10-16(15)30-2)6-8-14(28)20-19(26)17-18(22(23,24)25)12-4-3-5-13(12)27-21(17)31-20;21-20(22,23)16-12-5-2-6-13(12)26-19-15(16)17(25)18(28-19)14(27)8-10-3-1-4-11(7-10)9-24;1-8-7-26-12(23-8)6-11(25)16-15(22)13-14(18(19,20)21)9-4-2-3-5-10(9)24-17(13)27-16;1-7-6-25-11(22-7)5-10(24)15-14(21)12-13(17(18,19)20)8-3-2-4-9(8)23-16(12)26-15;1-9-7-25-14(22-9)5-10(24)8-26-16-12(6-21)15(17(18,19)20)11-3-2-4-13(11)23-16/h2-4,7H,5-6,8,10,27H2,1H3;7,9-10H,3-6,8,26H2,1-2H3;1,3-4,7H,2,5-6,8,25H2;7H,2-6,22H2,1H3;6H,2-5,21H2,1H3;7H,2-5,8H2,1H3
InChIKeyUDXCNNJUDLIFGS-UHFFFAOYSA-N
XLogP27.67
TPSA458.67 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds23
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002516.73
LogP ≤ 527.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Analyze 3-[2-[6-acetyl-3-amino-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl]-2-oxoethyl]benzonitrile;1-[3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile;2-[3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile with MolForge

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Related Compounds

6-acetyl-3-amino-N-(3-cyanophenyl)-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide;6-amino-N-(3-cyanophenyl)-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;6-amino-N-[(3,4-dimethoxyphenyl)methyl]-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;3-amino-N-(4-methyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;6-amino-N-(4-methyl-1,3-thiazol-2-yl)-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide;2-[[3-cyano-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 157156394
2-amino-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-3-carbonitrile;6-amino-N-[4-(trifluoromethyl)phenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide;tert-butyl 3-(1,3-benzodioxol-5-yl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 3-(3-cyanophenyl)-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 5-ethyl-3-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 157289187
3-[2-[6-acetyl-3-amino-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl]-2-oxoethyl]benzonitrile;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-3-(4-methoxyphenyl)propan-1-one;bis(1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone);3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile;2-[[3-cyano-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]sulfanyl]-N,N-diethylacetamide;2-[3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 160765454

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-acetyl-3-amino-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl]-2-oxoethyl]benzonitrile;1-[3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile;2-[3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 3-[2-[6-acetyl-3-amino-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl]-2-oxoethyl]benzonitrile;1-[3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile;2-[3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 161064995) is 3-[2-[6-acetyl-3-amino-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl]-2-oxoethyl]benzonitrile;1-[3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile;2-[3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 3-[2-[6-acetyl-3-amino-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl]-2-oxoethyl]benzonitrile;1-[3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile;2-[3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 3-[2-[6-acetyl-3-amino-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl]-2-oxoethyl]benzonitrile;1-[3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile;2-[3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is CC(=O)N1CCc2nc3sc(C(=O)Cc4cccc(C#N)c4)c(N)c3c(C(F)(F)F)c2C1.COc1ccc(CCC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)cc1OC.Cc1csc(CC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCC3)n1.Cc1csc(CC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)n1.Cc1csc(CC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCCC4)n1.N#Cc1cccc(CC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)c1.
What is the InChIKey of 3-[2-[6-acetyl-3-amino-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl]-2-oxoethyl]benzonitrile;1-[3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile;2-[3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is UDXCNNJUDLIFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2S.C22H21F3N2O3S.C20H14F3N3OS.C18H16F3N3OS2.2C17H14F3N3OS2/c1-11(30)29-6-5-15-14(10-29)18(22(23,24)25)17-19(27)20(32-21(17)28-15)16(31)8-12-3-2-4-13(7-12)9-26;1-29-15-9-7-11(10-16(15)30-2)6-8-14(28)20-19(26)17-18(22(23,24)25)12-4-3-5-13(12)27-21(17)31-20;21-20(22,23)16-12-5-2-6-13(12)26-19-15(16)17(25)18(28-19)14(27)8-10-3-1-4-11(7-10)9-24;1-8-7-26-12(23-8)6-11(25)16-15(22)13-14(18(19,20)21)9-4-2-3-5-10(9)24-17(13)27-16;1-7-6-25-11(22-7)5-10(24)15-14(21)12-13(17(18,19)20)8-3-2-4-9(8)23-16(12)26-15;1-9-7-25-14(22-9)5-10(24)8-26-16-12(6-21)15(17(18,19)20)11-3-2-4-13(11)23-16/h2-4,7H,5-6,8,10,27H2,1H3;7,9-10H,3-6,8,26H2,1-2H3;1,3-4,7H,2,5-6,8,25H2;7H,2-6,22H2,1H3;6H,2-5,21H2,1H3;7H,2-5,8H2,1H3.
What are the key properties of 3-[2-[6-acetyl-3-amino-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl]-2-oxoethyl]benzonitrile;1-[3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile;2-[3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
3-[2-[6-acetyl-3-amino-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl]-2-oxoethyl]benzonitrile;1-[3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile;2-[3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 2516.73 g/mol, XLogP of 27.67, 23 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-acetyl-3-amino-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl]-2-oxoethyl]benzonitrile;1-[3-amino-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-3-(3,4-dimethoxyphenyl)propan-1-one;1-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile;2-[3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 161064995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).