C123H88ClF18N27O12S — CID 161065060
N-[(5-chlorothiophen-2-yl)methyl]-4-oxo-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)-1H-quinoline-2-carboxamide;N-[(3-methyl-2-pyridinyl)methyl]-4-oxo-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)-1H-quinoline-2-carboxamide;4-oxo-N-[(1R)-1-phenylethyl]-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)-1H-quinoline-2-carboxamide;4-oxo-N-(2-phenylethyl)-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)-1H-quinoline-2-carboxamide;4-oxo-N-phenyl-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)-1H-quinoline-2-carboxamide;4-oxo-6-(1H-pyrazol-4-yl)-N-(pyrimidin-4-ylmethyl)-8-(trifluoromethyl)-1H-quinoline-2-carboxamide (PubChem CID 161065060) has the molecular formula C123H88ClF18N27O12S and a molecular weight of 2545.72 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-4-oxo-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)-1H-quinoline-2-carboxamide;N-[(3-methyl-2-pyridinyl)methyl]-4-oxo-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)-1H-quinoline-2-carboxamide;4-oxo-N-[(1R)-1-phenylethyl]-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)-1H-quinoline-2-carboxamide;4-oxo-N-(2-phenylethyl)-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)-1H-quinoline-2-carboxamide;4-oxo-N-phenyl-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)-1H-quinoline-2-carboxamide;4-oxo-6-(1H-pyrazol-4-yl)-N-(pyrimidin-4-ylmethyl)-8-(trifluoromethyl)-1H-quinoline-2-carboxamide.
| Compound Name | N-[(5-chlorothiophen-2-yl)methyl]-4-oxo-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)-1H-quinoline-2-carboxamide;N-[(3-methyl-2-pyridinyl)methyl]-4-oxo-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)-1H-quinoline-2-carboxamide;4-oxo-N-[(1R)-1-phenylethyl]-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)-1H-quinoline-2-carboxamide;4-oxo-N-(2-phenylethyl)-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)-1H-quinoline-2-carboxamide;4-oxo-N-phenyl-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)-1H-quinoline-2-carboxamide;4-oxo-6-(1H-pyrazol-4-yl)-N-(pyrimidin-4-ylmethyl)-8-(trifluoromethyl)-1H-quinoline-2-carboxamide |
|---|---|
| PubChem CID | 161065060 |
| Molecular Formula | C123H88ClF18N27O12S |
| Molecular Weight | 2545.72 g/mol |
| Exact Mass | 2543.62 |
| IUPAC Name | N-[(5-chlorothiophen-2-yl)methyl]-4-oxo-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)-1H-quinoline-2-carboxamide;N-[(3-methyl-2-pyridinyl)methyl]-4-oxo-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)-1H-quinoline-2-carboxamide;4-oxo-N-[(1R)-1-phenylethyl]-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)-1H-quinoline-2-carboxamide;4-oxo-N-(2-phenylethyl)-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)-1H-quinoline-2-carboxamide;4-oxo-N-phenyl-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)-1H-quinoline-2-carboxamide;4-oxo-6-(1H-pyrazol-4-yl)-N-(pyrimidin-4-ylmethyl)-8-(trifluoromethyl)-1H-quinoline-2-carboxamide |
| SMILES | C[C@@H](NC(=O)c1cc(=O)c2cc(-c3cn[nH]c3)cc(C(F)(F)F)c2[nH]1)c1ccccc1.Cc1cccnc1CNC(=O)c1cc(=O)c2cc(-c3cn[nH]c3)cc(C(F)(F)F)c2[nH]1.O=C(NCCc1ccccc1)c1cc(=O)c2cc(-c3cn[nH]c3)cc(C(F)(F)F)c2[nH]1.O=C(NCc1ccc(Cl)s1)c1cc(=O)c2cc(-c3cn[nH]c3)cc(C(F)(F)F)c2[nH]1.O=C(NCc1ccncn1)c1cc(=O)c2cc(-c3cn[nH]c3)cc(C(F)(F)F)c2[nH]1.O=C(Nc1ccccc1)c1cc(=O)c2cc(-c3cn[nH]c3)cc(C(F)(F)F)c2[nH]1 |
| InChI | InChI=1S/2C22H17F3N4O2.C21H16F3N5O2.C20H13F3N4O2.C19H12ClF3N4O2S.C19H13F3N6O2/c1-12(13-5-3-2-4-6-13)28-21(31)18-9-19(30)16-7-14(15-10-26-27-11-15)8-17(20(16)29-18)22(23,24)25;23-22(24,25)17-9-14(15-11-27-28-12-15)8-16-19(30)10-18(29-20(16)17)21(31)26-7-6-13-4-2-1-3-5-13;1-11-3-2-4-25-17(11)10-26-20(31)16-7-18(30)14-5-12(13-8-27-28-9-13)6-15(19(14)29-16)21(22,23)24;21-20(22,23)15-7-11(12-9-24-25-10-12)6-14-17(28)8-16(27-18(14)15)19(29)26-13-4-2-1-3-5-13;20-16-2-1-11(30-16)8-24-18(29)14-5-15(28)12-3-9(10-6-25-26-7-10)4-13(17(12)27-14)19(21,22)23;20-19(21,22)14-4-10(11-6-26-27-7-11)3-13-16(29)5-15(28-17(13)14)18(30)24-8-12-1-2-23-9-25-12/h2-12H,1H3,(H,26,27)(H,28,31)(H,29,30);1-5,8-12H,6-7H2,(H,26,31)(H,27,28)(H,29,30);2-9H,10H2,1H3,(H,26,31)(H,27,28)(H,29,30);1-10H,(H,24,25)(H,26,29)(H,27,28);1-7H,8H2,(H,24,29)(H,25,26)(H,27,28);1-7,9H,8H2,(H,24,30)(H,26,27)(H,28,29)/t12-;;;;;/m1...../s1 |
| InChIKey | UDXKITREQASFOD-VMXKKCQBSA-N |
| XLogP | 23.34 |
| TPSA | 582.51 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 182 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2545.72 |
| LogP ≤ 5 | 23.34 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 22 |