C90H71F7N14O9S — CID 158737058
N-[[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]methyl]-2-methoxybenzamide;N-[6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide;methyl 3-ethenyl-6-fluoro-1-methylindazole-5-carboxylate;methyl 4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazole-5-carboxylate;methyl 6-fluoro-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazole-5-carboxylate (PubChem CID 158737058) has the molecular formula C90H71F7N14O9S and a molecular weight of 1657.70 g/mol. Its IUPAC name is N-[[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]methyl]-2-methoxybenzamide;N-[6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide;methyl 3-ethenyl-6-fluoro-1-methylindazole-5-carboxylate;methyl 4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazole-5-carboxylate;methyl 6-fluoro-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazole-5-carboxylate.
| Compound Name | N-[[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]methyl]-2-methoxybenzamide;N-[6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide;methyl 3-ethenyl-6-fluoro-1-methylindazole-5-carboxylate;methyl 4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazole-5-carboxylate;methyl 6-fluoro-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazole-5-carboxylate |
|---|---|
| PubChem CID | 158737058 |
| Molecular Formula | C90H71F7N14O9S |
| Molecular Weight | 1657.70 g/mol |
| Exact Mass | 1656.51 |
| IUPAC Name | N-[[6-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazol-5-yl]methyl]-2-methoxybenzamide;N-[6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide;methyl 3-ethenyl-6-fluoro-1-methylindazole-5-carboxylate;methyl 4-fluoro-3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indazole-5-carboxylate;methyl 6-fluoro-1-methyl-3-[(E)-2-pyridin-3-ylethenyl]indazole-5-carboxylate |
| SMILES | C=Cc1nn(C)c2cc(F)c(C(=O)OC)cc12.COC(=O)c1cc2c(/C=C/c3cccnc3)nn(C)c2cc1F.COC(=O)c1ccc2[nH]nc(/C=C/c3cccc(F)c3)c2c1F.COc1ccccc1C(=O)NCc1cc2c(/C=C/c3cccc(F)c3)n[nH]c2cc1F.O=C(Cc1cccs1)Nc1cc2c(/C=C/c3cccnc3)n[nH]c2cc1F |
| InChI | InChI=1S/C24H19F2N3O2.C20H15FN4OS.C17H12F2N2O2.C17H14FN3O2.C12H11FN2O2/c1-31-23-8-3-2-7-18(23)24(30)27-14-16-12-19-21(28-29-22(19)13-20(16)26)10-9-15-5-4-6-17(25)11-15;21-16-11-18-15(10-19(16)23-20(26)9-14-4-2-8-27-14)17(24-25-18)6-5-13-3-1-7-22-12-13;1-23-17(22)12-6-8-14-15(16(12)19)13(20-21-14)7-5-10-3-2-4-11(18)9-10;1-21-16-9-14(18)12(17(22)23-2)8-13(16)15(20-21)6-5-11-4-3-7-19-10-11;1-4-10-8-5-7(12(16)17-3)9(13)6-11(8)15(2)14-10/h2-13H,14H2,1H3,(H,27,30)(H,28,29);1-8,10-12H,9H2,(H,23,26)(H,24,25);2-9H,1H3,(H,20,21);3-10H,1-2H3;4-6H,1H2,2-3H3/b10-9+;6-5+;7-5+;6-5+; |
| InChIKey | ILUUEJHFDMXUMB-VKZLTPMGSA-N |
| XLogP | 18.46 |
| TPSA | 293.79 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 121 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1657.70 |
| LogP ≤ 5 | 18.46 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 19 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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