C111H107F5N16O15 — CID 159483632
3-[(E)-2-(4-fluorophenyl)ethenyl]-N-(2-hydroxyethyl)-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-N-(2-hydroxy-2-methylpropyl)-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-4-methoxy-2H-indazole-5-carboxamide (PubChem CID 159483632) has the molecular formula C111H107F5N16O15 and a molecular weight of 2000.16 g/mol. Its IUPAC name is 3-[(E)-2-(4-fluorophenyl)ethenyl]-N-(2-hydroxyethyl)-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-N-(2-hydroxy-2-methylpropyl)-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-4-methoxy-2H-indazole-5-carboxamide.
| Compound Name | 3-[(E)-2-(4-fluorophenyl)ethenyl]-N-(2-hydroxyethyl)-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-N-(2-hydroxy-2-methylpropyl)-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-4-methoxy-2H-indazole-5-carboxamide |
|---|---|
| PubChem CID | 159483632 |
| Molecular Formula | C111H107F5N16O15 |
| Molecular Weight | 2000.16 g/mol |
| Exact Mass | 1998.80 |
| IUPAC Name | 3-[(E)-2-(4-fluorophenyl)ethenyl]-N-(2-hydroxyethyl)-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-N-(2-hydroxy-2-methylpropyl)-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-4-methoxy-2H-indazole-5-carboxamide |
| SMILES | COc1c(C(=O)NC(CO)c2cccnc2)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12.COc1c(C(=O)NCC(C)(C)O)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12.COc1c(C(=O)NCCO)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12.COc1c(C(=O)N[C@@H](CO)C(C)C)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12.COc1c(C(=O)N[C@@H](CO)c2ccccc2)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12 |
| InChI | InChI=1S/C25H22FN3O3.C24H21FN4O3.C22H24FN3O3.C21H22FN3O3.C19H18FN3O3/c1-32-24-19(25(31)27-22(15-30)17-5-3-2-4-6-17)12-14-21-23(24)20(28-29-21)13-9-16-7-10-18(26)11-8-16;1-32-23-18(24(31)27-21(14-30)16-3-2-12-26-13-16)9-11-20-22(23)19(28-29-20)10-6-15-4-7-17(25)8-5-15;1-13(2)19(12-27)24-22(28)16-9-11-18-20(21(16)29-3)17(25-26-18)10-6-14-4-7-15(23)8-5-14;1-21(2,27)12-23-20(26)15-9-11-17-18(19(15)28-3)16(24-25-17)10-6-13-4-7-14(22)8-5-13;1-26-18-14(19(25)21-10-11-24)7-9-16-17(18)15(22-23-16)8-4-12-2-5-13(20)6-3-12/h2-14,22,30H,15H2,1H3,(H,27,31)(H,28,29);2-13,21,30H,14H2,1H3,(H,27,31)(H,28,29);4-11,13,19,27H,12H2,1-3H3,(H,24,28)(H,25,26);4-11,27H,12H2,1-3H3,(H,23,26)(H,24,25);2-9,24H,10-11H2,1H3,(H,21,25)(H,22,23)/b13-9+;3*10-6+;8-4+/t22-;;19-;;/m0.0../s1 |
| InChIKey | LXHSKCNVYRFVBW-GVWZEJOCSA-N |
| XLogP | 17.70 |
| TPSA | 449.09 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 147 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2000.16 |
| LogP ≤ 5 | 17.70 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 21 |