C92H64Cl4F11N19O14 — CID 160828284
4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-5-yl)pyridine-2-carboxylic acid;4-amino-3-chloro-5-fluoro-6-(1H-indol-6-yl)pyridine-2-carboxylic acid;4-amino-5-fluoro-3-(1-fluoroethenyl)-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate;methyl 6-amino-2-(7-fluoro-1-benzofuran-6-yl)-5-methoxypyrimidine-4-carboxylate;methyl 3-chloro-4-(dimethylaminomethylideneamino)-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate (PubChem CID 160828284) has the molecular formula C92H64Cl4F11N19O14 and a molecular weight of 2010.43 g/mol. Its IUPAC name is 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-5-yl)pyridine-2-carboxylic acid;4-amino-3-chloro-5-fluoro-6-(1H-indol-6-yl)pyridine-2-carboxylic acid;4-amino-5-fluoro-3-(1-fluoroethenyl)-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate;methyl 6-amino-2-(7-fluoro-1-benzofuran-6-yl)-5-methoxypyrimidine-4-carboxylate;methyl 3-chloro-4-(dimethylaminomethylideneamino)-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate.
| Compound Name | 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-5-yl)pyridine-2-carboxylic acid;4-amino-3-chloro-5-fluoro-6-(1H-indol-6-yl)pyridine-2-carboxylic acid;4-amino-5-fluoro-3-(1-fluoroethenyl)-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate;methyl 6-amino-2-(7-fluoro-1-benzofuran-6-yl)-5-methoxypyrimidine-4-carboxylate;methyl 3-chloro-4-(dimethylaminomethylideneamino)-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate |
|---|---|
| PubChem CID | 160828284 |
| Molecular Formula | C92H64Cl4F11N19O14 |
| Molecular Weight | 2010.43 g/mol |
| Exact Mass | 2007.35 |
| IUPAC Name | 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-5-yl)pyridine-2-carboxylic acid;4-amino-3-chloro-5-fluoro-6-(1H-indol-6-yl)pyridine-2-carboxylic acid;4-amino-5-fluoro-3-(1-fluoroethenyl)-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate;methyl 6-amino-2-(7-fluoro-1-benzofuran-6-yl)-5-methoxypyrimidine-4-carboxylate;methyl 3-chloro-4-(dimethylaminomethylideneamino)-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate |
| SMILES | C=C(F)c1c(C(=O)O)nc(-c2ccc3cc[nH]c3c2F)c(F)c1N.COC(=O)c1nc(-c2ccc3cc[nH]c3c2F)c(F)c(/N=C/N(C)C)c1Cl.COC(=O)c1nc(-c2ccc3cc[nH]c3c2F)c(F)c(N)c1Cl.COC(=O)c1nc(-c2ccc3ccoc3c2F)nc(N)c1OC.Nc1c(F)c(-c2cc(F)c3[nH]ccc3c2)nc(C(=O)O)c1Cl.Nc1c(F)c(-c2ccc3cc[nH]c3c2)nc(C(=O)O)c1Cl |
| InChI | InChI=1S/C18H15ClF2N4O2.C16H10F3N3O2.C15H10ClF2N3O2.C15H12FN3O4.C14H8ClF2N3O2.C14H9ClFN3O2/c1-25(2)8-23-16-11(19)17(18(26)27-3)24-15(13(16)21)10-5-4-9-6-7-22-14(9)12(10)20;1-6(17)9-12(20)11(19)14(22-15(9)16(23)24)8-3-2-7-4-5-21-13(7)10(8)18;1-23-15(22)14-8(16)11(19)10(18)13(21-14)7-3-2-6-4-5-20-12(6)9(7)17;1-21-12-10(15(20)22-2)18-14(19-13(12)17)8-4-3-7-5-6-23-11(7)9(8)16;15-8-10(18)9(17)12(20-13(8)14(21)22)6-3-5-1-2-19-11(5)7(16)4-6;15-9-11(17)10(16)12(19-13(9)14(20)21)7-2-1-6-3-4-18-8(6)5-7/h4-8,22H,1-3H3;2-5,21H,1H2,(H2,20,22)(H,23,24);2-5,20H,1H3,(H2,19,21);3-6H,1-2H3,(H2,17,18,19);1-4,19H,(H2,18,20)(H,21,22);1-5,18H,(H2,17,19)(H,20,21)/b23-8+;;;;; |
| InChIKey | SGLUUZOMDXNGCY-KOHIBPGCSA-N |
| XLogP | 20.58 |
| TPSA | 528.05 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 140 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2010.43 |
| LogP ≤ 5 | 20.58 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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