C165H161F2N17O24S10 — CID 160510129
2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(cyanomethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(dimethylamino)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(6-ethoxynaphthalen-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-hydroxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[(3-naphthalen-2-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid (PubChem CID 160510129) has the molecular formula C165H161F2N17O24S10 and a molecular weight of 3124.86 g/mol. Its IUPAC name is 2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(cyanomethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(dimethylamino)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(6-ethoxynaphthalen-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-hydroxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[(3-naphthalen-2-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid.
| Compound Name | 2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(cyanomethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(dimethylamino)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(6-ethoxynaphthalen-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-hydroxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[(3-naphthalen-2-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid |
|---|---|
| PubChem CID | 160510129 |
| Molecular Formula | C165H161F2N17O24S10 |
| Molecular Weight | 3124.86 g/mol |
| Exact Mass | 3121.91 |
| IUPAC Name | 2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(cyanomethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(dimethylamino)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(6-ethoxynaphthalen-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-hydroxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[(3-naphthalen-2-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid |
| SMILES | CC(C)(Sc1ccncc1-c1ccc(C#N)c(F)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(CC#N)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(F)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(O)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc2ccccc2c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccncc1)C(=O)O.CCOc1ccc2cc(-c3cnccc3SC(C)(C)C(=O)O)ccc2c1.CN(C)c1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1.COc1cc(-c2cnccc2SC(C)(C)C(=O)O)ccc1C#N.COc1ncc(-c2cnccc2SC(C)(C)C(=O)O)cn1 |
| InChI | InChI=1S/C21H21NO3S.C19H17NO2S.C17H16N2O3S.C17H20N2O2S.C17H16N2O2S.C16H13FN2O2S.C15H14FNO2S.C15H15NO3S.C14H15N3O3S.C14H14N2O2S/c1-4-25-17-8-7-14-11-16(6-5-15(14)12-17)18-13-22-10-9-19(18)26-21(2,3)20(23)24;1-19(2,18(21)22)23-17-9-10-20-12-16(17)15-8-7-13-5-3-4-6-14(13)11-15;1-17(2,16(20)21)23-15-6-7-19-10-13(15)11-4-5-12(9-18)14(8-11)22-3;1-17(2,16(20)21)22-15-9-10-18-11-14(15)12-5-7-13(8-6-12)19(3)4;1-17(2,16(20)21)22-15-8-10-19-11-14(15)13-5-3-12(4-6-13)7-9-18;1-16(2,15(20)21)22-14-5-6-19-9-12(14)10-3-4-11(8-18)13(17)7-10;1-15(2,14(18)19)20-13-7-8-17-9-12(13)10-3-5-11(16)6-4-10;1-15(2,14(18)19)20-13-7-8-16-9-12(13)10-3-5-11(17)6-4-10;1-14(2,12(18)19)21-11-4-5-15-8-10(11)9-6-16-13(20-3)17-7-9;1-14(2,13(17)18)19-12-5-8-16-9-11(12)10-3-6-15-7-4-10/h5-13H,4H2,1-3H3,(H,23,24);3-12H,1-2H3,(H,21,22);4-8,10H,1-3H3,(H,20,21);5-11H,1-4H3,(H,20,21);3-6,8,10-11H,7H2,1-2H3,(H,20,21);3-7,9H,1-2H3,(H,20,21);3-9H,1-2H3,(H,18,19);3-9,17H,1-2H3,(H,18,19);4-8H,1-3H3,(H,18,19);3-9H,1-2H3,(H,17,18) |
| InChIKey | QSXZPKPQNBNHEC-UHFFFAOYSA-N |
| XLogP | 37.81 |
| TPSA | 663.10 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 218 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3124.86 |
| LogP ≤ 5 | 37.81 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 41 |