C113H99F17N14O9 — CID 159678119
1-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(2-methylisoindol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[1-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-3H-indol-2-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;methane (PubChem CID 159678119) has the molecular formula C113H99F17N14O9 and a molecular weight of 2120.09 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(2-methylisoindol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[1-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-3H-indol-2-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;methane.
| Compound Name | 1-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(2-methylisoindol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[1-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-3H-indol-2-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;methane |
|---|---|
| PubChem CID | 159678119 |
| Molecular Formula | C113H99F17N14O9 |
| Molecular Weight | 2120.09 g/mol |
| Exact Mass | 2118.74 |
| IUPAC Name | 1-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(2-methylisoindol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[1-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]ethyl]-3H-indol-2-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;methane |
| SMILES | C.C.C.C.CC(c1ccc(-c2cnn(C)c2)cc1F)N1C(=O)Cc2ccccc21.Cn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1.Cn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)cc2F)cn1.Cn1cc2cc(-c3ccc(CN4C(=O)C(O)(C(F)(F)F)c5ccccc54)c(F)c3)ccc2n1.Cn1cc2cccc(-c3ccc(CN4C(=O)C(O)(C(F)(F)F)c5ccccc54)c(F)c3)c2c1 |
| InChI | InChI=1S/C25H18F4N2O2.C24H17F4N3O2.2C20H15F4N3O2.C20H18FN3O.4CH4/c1-30-12-16-5-4-6-18(19(16)14-30)15-9-10-17(21(26)11-15)13-31-22-8-3-2-7-20(22)24(33,23(31)32)25(27,28)29;1-30-12-17-10-14(8-9-20(17)29-30)15-6-7-16(19(25)11-15)13-31-21-5-3-2-4-18(21)23(33,22(31)32)24(26,27)28;1-26-10-14(9-25-26)12-6-7-13(16(21)8-12)11-27-17-5-3-2-4-15(17)19(29,18(27)28)20(22,23)24;1-26-11-13(9-25-26)14-7-6-12(8-16(14)21)10-27-17-5-3-2-4-15(17)19(29,18(27)28)20(22,23)24;1-13(24-19-6-4-3-5-15(19)10-20(24)25)17-8-7-14(9-18(17)21)16-11-22-23(2)12-16;;;;/h2-12,14,33H,13H2,1H3;2-12,33H,13H2,1H3;2-10,29H,11H2,1H3;2-9,11,29H,10H2,1H3;3-9,11-13H,10H2,1-2H3;4*1H4 |
| InChIKey | MUWGDQFMTYYLRA-UHFFFAOYSA-N |
| XLogP | 23.42 |
| TPSA | 258.68 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 153 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2120.09 |
| LogP ≤ 5 | 23.42 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 18 |