C109H107ClF16N16O9 — CID 157461898
3-amino-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-indol-2-one;1-[[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;methane (PubChem CID 157461898) has the molecular formula C109H107ClF16N16O9 and a molecular weight of 2124.58 g/mol. Its IUPAC name is 3-amino-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-indol-2-one;1-[[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;methane.
| Compound Name | 3-amino-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-indol-2-one;1-[[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;methane |
|---|---|
| PubChem CID | 157461898 |
| Molecular Formula | C109H107ClF16N16O9 |
| Molecular Weight | 2124.58 g/mol |
| Exact Mass | 2122.78 |
| IUPAC Name | 3-amino-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-indol-2-one;1-[[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;methane |
| SMILES | C.C.C.C.C.CC(C)n1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1.CCCn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1.CCn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1.Cn1cc(-c2ccc(CN3C(=O)C(N)c4ccccc43)c(F)c2)cn1.Cn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)c(Cl)c2)cn1 |
| InChI | InChI=1S/2C22H19F4N3O2.C21H17F4N3O2.C20H15ClF3N3O2.C19H17FN4O.5CH4/c1-13(2)29-12-16(10-27-29)14-7-8-15(18(23)9-14)11-28-19-6-4-3-5-17(19)21(31,20(28)30)22(24,25)26;1-2-9-28-12-16(11-27-28)14-7-8-15(18(23)10-14)13-29-19-6-4-3-5-17(19)21(31,20(29)30)22(24,25)26;1-2-27-11-15(10-26-27)13-7-8-14(17(22)9-13)12-28-18-6-4-3-5-16(18)20(30,19(28)29)21(23,24)25;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;1-23-10-14(9-22-23)12-6-7-13(16(20)8-12)11-24-17-5-3-2-4-15(17)18(21)19(24)25;;;;;/h3-10,12-13,31H,11H2,1-2H3;3-8,10-12,31H,2,9,13H2,1H3;3-11,30H,2,12H2,1H3;2-10,29H,11H2,1H3;2-10,18H,11,21H2,1H3;5*1H4 |
| InChIKey | BUAGKHPRMHESEZ-UHFFFAOYSA-N |
| XLogP | 22.96 |
| TPSA | 297.59 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 151 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2124.58 |
| LogP ≤ 5 | 22.96 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 20 |