C99H66Cl13F15N14O14 — CID 160915252
4-amino-3-chloro-6-[4-chloro-2-(difluoromethyl)-3-fluorophenyl]pyridine-2-carboxylic acid;4-amino-3-chloro-6-[4-chloro-3-fluoro-2-(fluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-chloro-2-ethenyl-3-fluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(4-chloro-2-ethynyl-3-fluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-[4-chloro-3-fluoro-2-(fluoromethyl)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(4-chloro-3-fluoro-2-methylphenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate (PubChem CID 160915252) has the molecular formula C99H66Cl13F15N14O14 and a molecular weight of 2421.56 g/mol. Its IUPAC name is 4-amino-3-chloro-6-[4-chloro-2-(difluoromethyl)-3-fluorophenyl]pyridine-2-carboxylic acid;4-amino-3-chloro-6-[4-chloro-3-fluoro-2-(fluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-chloro-2-ethenyl-3-fluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(4-chloro-2-ethynyl-3-fluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-[4-chloro-3-fluoro-2-(fluoromethyl)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(4-chloro-3-fluoro-2-methylphenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate.
| Compound Name | 4-amino-3-chloro-6-[4-chloro-2-(difluoromethyl)-3-fluorophenyl]pyridine-2-carboxylic acid;4-amino-3-chloro-6-[4-chloro-3-fluoro-2-(fluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-chloro-2-ethenyl-3-fluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(4-chloro-2-ethynyl-3-fluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-[4-chloro-3-fluoro-2-(fluoromethyl)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(4-chloro-3-fluoro-2-methylphenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate |
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| PubChem CID | 160915252 |
| Molecular Formula | C99H66Cl13F15N14O14 |
| Molecular Weight | 2421.56 g/mol |
| Exact Mass | 2414.06 |
| IUPAC Name | 4-amino-3-chloro-6-[4-chloro-2-(difluoromethyl)-3-fluorophenyl]pyridine-2-carboxylic acid;4-amino-3-chloro-6-[4-chloro-3-fluoro-2-(fluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-chloro-2-ethenyl-3-fluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(4-chloro-2-ethynyl-3-fluorophenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-[4-chloro-3-fluoro-2-(fluoromethyl)phenyl]pyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(4-chloro-3-fluoro-2-methylphenyl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate |
| SMILES | C#Cc1c(-c2cc(N)c(Cl)c(C(=O)OC)n2)ccc(Cl)c1F.C=Cc1c(-c2cc(N)c(Cl)c(C(=O)OC)n2)ccc(Cl)c1F.COC(=O)c1nc(-c2ccc(C(F)(F)F)c(F)c2C)c(F)c(N)c1Cl.COC(=O)c1nc(-c2ccc(Cl)c(F)c2C)cc(N)c1Cl.COC(=O)c1nc(-c2ccc(Cl)c(F)c2CF)cc(N)c1Cl.Nc1cc(-c2ccc(Cl)c(F)c2C(F)F)nc(C(=O)O)c1Cl.Nc1cc(-c2ccc(Cl)c(F)c2CF)nc(C(=O)O)c1Cl |
| InChI | InChI=1S/C15H11Cl2FN2O2.C15H9Cl2FN2O2.C15H10ClF5N2O2.C14H10Cl2F2N2O2.C14H11Cl2FN2O2.C13H7Cl2F3N2O2.C13H8Cl2F2N2O2/c2*1-3-7-8(4-5-9(16)13(7)18)11-6-10(19)12(17)14(20-11)15(21)22-2;1-5-6(3-4-7(9(5)17)15(19,20)21)12-10(18)11(22)8(16)13(23-12)14(24)25-2;1-22-14(21)13-11(16)9(19)4-10(20-13)6-2-3-8(15)12(18)7(6)5-17;1-6-7(3-4-8(15)12(6)17)10-5-9(18)11(16)13(19-10)14(20)21-2;14-5-2-1-4(8(10(5)16)12(17)18)7-3-6(19)9(15)11(20-7)13(21)22;14-7-2-1-5(6(4-16)11(7)17)9-3-8(18)10(15)12(19-9)13(20)21/h3-6H,1H2,2H3,(H2,19,20);1,4-6H,2H3,(H2,19,20);3-4H,1-2H3,(H2,22,23);2-4H,5H2,1H3,(H2,19,20);3-5H,1-2H3,(H2,18,19);1-3,12H,(H2,19,20)(H,21,22);1-3H,4H2,(H2,18,19)(H,20,21) |
| InChIKey | SRHWISCVWJVIHN-UHFFFAOYSA-N |
| XLogP | 28.39 |
| TPSA | 478.47 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 155 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2421.56 |
| LogP ≤ 5 | 28.39 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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