C96H92F3N17O14 — CID 160558454
N-cyclopropyl-3-ethenyl-4-methoxy-1-methylindazole-5-carboxamide;3-ethenyl-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1-methylindazole-5-carboxamide;3-ethenyl-4-methoxy-1-methylindazole-5-carboxylic acid;ethyl 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylate;[5-[(E)-2-(5-isocyano-4-methoxy-1H-indazol-3-yl)ethenyl]-3-pyridinyl]methanol;5-isocyano-4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2H-indazole (PubChem CID 160558454) has the molecular formula C96H92F3N17O14 and a molecular weight of 1764.89 g/mol. Its IUPAC name is N-cyclopropyl-3-ethenyl-4-methoxy-1-methylindazole-5-carboxamide;3-ethenyl-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1-methylindazole-5-carboxamide;3-ethenyl-4-methoxy-1-methylindazole-5-carboxylic acid;ethyl 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylate;[5-[(E)-2-(5-isocyano-4-methoxy-1H-indazol-3-yl)ethenyl]-3-pyridinyl]methanol;5-isocyano-4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2H-indazole.
| Compound Name | N-cyclopropyl-3-ethenyl-4-methoxy-1-methylindazole-5-carboxamide;3-ethenyl-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1-methylindazole-5-carboxamide;3-ethenyl-4-methoxy-1-methylindazole-5-carboxylic acid;ethyl 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylate;[5-[(E)-2-(5-isocyano-4-methoxy-1H-indazol-3-yl)ethenyl]-3-pyridinyl]methanol;5-isocyano-4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2H-indazole |
|---|---|
| PubChem CID | 160558454 |
| Molecular Formula | C96H92F3N17O14 |
| Molecular Weight | 1764.89 g/mol |
| Exact Mass | 1763.70 |
| IUPAC Name | N-cyclopropyl-3-ethenyl-4-methoxy-1-methylindazole-5-carboxamide;3-ethenyl-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1-methylindazole-5-carboxamide;3-ethenyl-4-methoxy-1-methylindazole-5-carboxylic acid;ethyl 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylate;[5-[(E)-2-(5-isocyano-4-methoxy-1H-indazol-3-yl)ethenyl]-3-pyridinyl]methanol;5-isocyano-4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2H-indazole |
| SMILES | C=Cc1nn(C)c2ccc(C(=O)NC3CC3)c(OC)c12.C=Cc1nn(C)c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(OC)c12.C=Cc1nn(C)c2ccc(C(=O)O)c(OC)c12.C=Cc1nn(C)c2ccc(C(=O)OCC)c(OC)c12.[C-]#[N+]c1ccc2[nH]nc(/C=C/c3cncc(CO)c3)c2c1OC.[C-]#[N+]c1ccc2n[nH]c(/C=C/c3ccccc3C(F)(F)F)c2c1OC |
| InChI | InChI=1S/C20H21N3O3.C18H12F3N3O.C17H14N4O2.C15H17N3O2.C14H16N2O3.C12H12N2O3/c1-4-15-18-17(23(2)22-15)11-10-14(19(18)26-3)20(25)21-16(12-24)13-8-6-5-7-9-13;1-22-15-10-9-14-16(17(15)25-2)13(23-24-14)8-7-11-5-3-4-6-12(11)18(19,20)21;1-18-15-6-5-14-16(17(15)23-2)13(20-21-14)4-3-11-7-12(10-22)9-19-8-11;1-4-11-13-12(18(2)17-11)8-7-10(14(13)20-3)15(19)16-9-5-6-9;1-5-10-12-11(16(3)15-10)8-7-9(13(12)18-4)14(17)19-6-2;1-4-8-10-9(14(2)13-8)6-5-7(12(15)16)11(10)17-3/h4-11,16,24H,1,12H2,2-3H3,(H,21,25);3-10H,2H3,(H,23,24);3-9,22H,10H2,2H3,(H,20,21);4,7-9H,1,5-6H2,2-3H3,(H,16,19);5,7-8H,1,6H2,2-4H3;4-6H,1H2,2-3H3,(H,15,16)/b;8-7+;4-3+;;;/t16-;;;;;/m1...../s1 |
| InChIKey | QYZNDZQGRYIREF-JJMIYDOXSA-N |
| XLogP | 17.62 |
| TPSA | 367.89 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 130 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1764.89 |
| LogP ≤ 5 | 17.62 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|