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

C152H131F24N23O12S11 — CID 160765454

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-[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
SMILESCC(=O)N1CCc2nc3sc(C(=O)Cc4cccc(C#N)c4)c(N)c3c(C(F)(F)F)c2C1.CCN(CC)C(=O)CSc1nc2c(c(C(F)(F)F)c1C#N)CCC2.COc1ccc(CCC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)cc1.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)CCC4)n1.N#Cc1cccc(CC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)c1
InChIInChI=1S/C22H17F3N4O2S.C22H21F3N2O3S.C21H19F3N2O2S.C20H14F3N3OS.3C17H14F3N3OS2.C16H18F3N3OS/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;1-28-12-8-5-11(6-9-12)7-10-15(27)19-18(25)16-17(21(22,23)24)13-3-2-4-14(13)26-20(16)29-19;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;2*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;1-3-22(4-2)13(23)9-24-15-11(8-20)14(16(17,18)19)10-6-5-7-12(10)21-15/h2-4,7H,5-6,8,10,27H2,1H3;7,9-10H,3-6,8,26H2,1-2H3;5-6,8-9H,2-4,7,10,25H2,1H3;1,3-4,7H,2,5-6,8,25H2;2*6H,2-5,21H2,1H3;7H,2-5,8H2,1H3;3-7,9H2,1-2H3
InChIKeyRYPYBUGNDBTJMQ-UHFFFAOYSA-N
MW3280.56 g/mol
LogP35.91
Rot. Bonds33

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-[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

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 (PubChem CID 160765454) has the molecular formula C152H131F24N23O12S11 and a molecular weight of 3280.56 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-[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.

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-[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
PubChem CID160765454
Molecular FormulaC152H131F24N23O12S11
Molecular Weight3280.56 g/mol
Exact Mass3277.69
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-[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
SMILESCC(=O)N1CCc2nc3sc(C(=O)Cc4cccc(C#N)c4)c(N)c3c(C(F)(F)F)c2C1.CCN(CC)C(=O)CSc1nc2c(c(C(F)(F)F)c1C#N)CCC2.COc1ccc(CCC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)cc1.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)CCC4)n1.N#Cc1cccc(CC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)c1
InChIInChI=1S/C22H17F3N4O2S.C22H21F3N2O3S.C21H19F3N2O2S.C20H14F3N3OS.3C17H14F3N3OS2.C16H18F3N3OS/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;1-28-12-8-5-11(6-9-12)7-10-15(27)19-18(25)16-17(21(22,23)24)13-3-2-4-14(13)26-20(16)29-19;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;2*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;1-3-22(4-2)13(23)9-24-15-11(8-20)14(16(17,18)19)10-6-5-7-12(10)21-15/h2-4,7H,5-6,8,10,27H2,1H3;7,9-10H,3-6,8,26H2,1-2H3;5-6,8-9H,2-4,7,10,25H2,1H3;1,3-4,7H,2,5-6,8,25H2;2*6H,2-5,21H2,1H3;7H,2-5,8H2,1H3;3-7,9H2,1-2H3
InChIKeyRYPYBUGNDBTJMQ-UHFFFAOYSA-N
XLogP35.91
TPSA580.87 Ų
H-Bond Donors6
H-Bond Acceptors44
Rotatable Bonds33
Heavy Atoms222
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003280.56
LogP ≤ 535.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1044

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-[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 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-[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

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-[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?
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-[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) 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-[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.
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-[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?
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-[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 is CC(=O)N1CCc2nc3sc(C(=O)Cc4cccc(C#N)c4)c(N)c3c(C(F)(F)F)c2C1.CCN(CC)C(=O)CSc1nc2c(c(C(F)(F)F)c1C#N)CCC2.COc1ccc(CCC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)cc1.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)CCC4)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-[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?
The InChIKey is RYPYBUGNDBTJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2S.C22H21F3N2O3S.C21H19F3N2O2S.C20H14F3N3OS.3C17H14F3N3OS2.C16H18F3N3OS/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;1-28-12-8-5-11(6-9-12)7-10-15(27)19-18(25)16-17(21(22,23)24)13-3-2-4-14(13)26-20(16)29-19;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;2*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;1-3-22(4-2)13(23)9-24-15-11(8-20)14(16(17,18)19)10-6-5-7-12(10)21-15/h2-4,7H,5-6,8,10,27H2,1H3;7,9-10H,3-6,8,26H2,1-2H3;5-6,8-9H,2-4,7,10,25H2,1H3;1,3-4,7H,2,5-6,8,25H2;2*6H,2-5,21H2,1H3;7H,2-5,8H2,1H3;3-7,9H2,1-2H3.
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-[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?
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 has a molecular weight of 3280.56 g/mol, XLogP of 35.91, 33 rotatable bonds, 6 hydrogen bond donors, and 44 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-[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 is sourced from PubChem (CID 160765454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).