C81H83F12N17O7 — CID 161007920
N-[5-(1,3-benzodioxol-5-yl)-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 161007920) has the molecular formula C81H83F12N17O7 and a molecular weight of 1634.64 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-yl)-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
| Compound Name | N-[5-(1,3-benzodioxol-5-yl)-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide |
|---|---|
| PubChem CID | 161007920 |
| Molecular Formula | C81H83F12N17O7 |
| Molecular Weight | 1634.64 g/mol |
| Exact Mass | 1633.65 |
| IUPAC Name | N-[5-(1,3-benzodioxol-5-yl)-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide |
| SMILES | C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3ccc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)CC2)=CN1.C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3ccc4c(c3)OCO4)c(F)cc2N2CCN(C)CC2)=CN1.C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)CC2)=CN1 |
| InChI | InChI=1S/C28H30F4N6O2.C27H29F4N7O2.C26H24F4N4O3/c1-18-13-22(28(30,31)32)21(17-33-18)27(39)35-24-14-20(23(29)15-25(24)37-7-5-36(2)6-8-37)19-3-4-26(34-16-19)38-9-11-40-12-10-38;1-17-11-21(27(29,30)31)20(16-32-17)25(39)35-23-12-19(22(28)13-24(23)37-5-3-36(2)4-6-37)18-14-33-26(34-15-18)38-7-9-40-10-8-38;1-15-9-19(26(28,29)30)18(13-31-15)25(35)32-21-11-17(16-3-4-23-24(10-16)37-14-36-23)20(27)12-22(21)34-7-5-33(2)6-8-34/h3-4,13-17,33H,1,5-12H2,2H3,(H,35,39);11-16,32H,1,3-10H2,2H3,(H,35,39);3-4,9-13,31H,1,5-8,14H2,2H3,(H,32,35) |
| InChIKey | TWTCMWBIJYWLMM-UHFFFAOYSA-N |
| XLogP | 11.60 |
| TPSA | 224.90 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 117 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1634.64 |
| LogP ≤ 5 | 11.60 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 21 |