4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;4-amino-6-(4-cyanophenyl)-3-ethenyl-5-fluoropyridine-2-carboxylic acid;4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-ethynyl-3-fluorophenyl)-5-methylpyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-amino-2-[2,5-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate

C84H51BrCl5F19N14O13 — CID 159813201

About 4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;4-amino-6-(4-cyanophenyl)-3-ethenyl-5-fluoropyridine-2-carboxylic acid;4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-ethynyl-3-fluorophenyl)-5-methylpyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-amino-2-[2,5-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate

4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;4-amino-6-(4-cyanophenyl)-3-ethenyl-5-fluoropyridine-2-carboxylic acid;4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-ethynyl-3-fluorophenyl)-5-methylpyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-amino-2-[2,5-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate (PubChem CID 159813201) has the molecular formula C84H51BrCl5F19N14O13 and a molecular weight of 2082.55 g/mol. Its IUPAC name is 4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;4-amino-6-(4-cyanophenyl)-3-ethenyl-5-fluoropyridine-2-carboxylic acid;4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-ethynyl-3-fluorophenyl)-5-methylpyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-amino-2-[2,5-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: 4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;4-amino-6-(4-cyanophenyl)-3-ethenyl-5-fluoropyridine-2-carboxylic acid;4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-ethynyl-3-fluorophenyl)-5-methylpyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-amino-2-[2,5-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate
• PubChem CID: 159813201
• Molecular Formula: C84H51BrCl5F19N14O13
• Molecular Weight: 2082.55 g/mol
• Exact Mass: 2078.11
• IUPAC Name: 4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;4-amino-6-(4-cyanophenyl)-3-ethenyl-5-fluoropyridine-2-carboxylic acid;4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-ethynyl-3-fluorophenyl)-5-methylpyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-amino-2-[2,5-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate
• SMILES: C#Cc1ccc(-c2nc(C(=O)OC)c(Cl)c(N)c2C)cc1F.C=Cc1c(C(=O)O)nc(-c2ccc(C#N)cc2)c(F)c1N.COC(=O)c1nc(-c2cc(F)c(C(F)(F)F)cc2F)nc(N)c1OC.COC(=O)c1nc(-c2ccc(C(F)(F)F)c(F)c2)c(F)c(N)c1Cl.Nc1c(Cl)c(C(=O)O)nc(-c2ccc(C(F)(F)F)c(F)c2)c1Cl.Nc1c(F)c(-c2ccc(Br)c(F)c2F)nc(C(=O)O)c1Cl
• InChI: InChI=1S/C16H12ClFN2O2.C15H10FN3O2.C14H8ClF5N2O2.C14H10F5N3O3.C13H6Cl2F4N2O2.C12H5BrClF3N2O2/c1-4-9-5-6-10(7-11(9)18)14-8(2)13(19)12(17)15(20-14)16(21)22-3;1-2-10-12(18)11(16)13(19-14(10)15(20)21)9-5-3-8(7-17)4-6-9;1-24-13(23)12-8(15)10(21)9(17)11(22-12)5-2-3-6(7(16)4-5)14(18,19)20;1-24-10-9(13(23)25-2)21-12(22-11(10)20)5-3-8(16)6(4-7(5)15)14(17,18)19;14-7-9(20)8(15)11(12(22)23)21-10(7)4-1-2-5(6(16)3-4)13(17,18)19;13-4-2-1-3(6(15)7(4)16)10-8(17)9(18)5(14)11(19-10)12(20)21/h1,5-7H,2-3H3,(H2,19,20);2-6H,1H2,(H2,18,19)(H,20,21);2-4H,1H3,(H2,21,22);3-4H,1-2H3,(H2,20,21,22);1-3H,(H2,20,21)(H,22,23);1-2H,(H2,18,19)(H,20,21)
• InChIKey: NLHGXOITDWDKTG-UHFFFAOYSA-N
• XLogP: 21.12
• TPSA: 470.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2082.55
LogP ≤ 5	21.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;4-amino-6-(4-cyanophenyl)-3-ethenyl-5-fluoropyridine-2-carboxylic acid;4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-ethynyl-3-fluorophenyl)-5-methylpyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-amino-2-[2,5-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate?

The IUPAC name of 4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;4-amino-6-(4-cyanophenyl)-3-ethenyl-5-fluoropyridine-2-carboxylic acid;4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-ethynyl-3-fluorophenyl)-5-methylpyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-amino-2-[2,5-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate (CID 159813201) is 4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;4-amino-6-(4-cyanophenyl)-3-ethenyl-5-fluoropyridine-2-carboxylic acid;4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-ethynyl-3-fluorophenyl)-5-methylpyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-amino-2-[2,5-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate.

What is the SMILES notation for 4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;4-amino-6-(4-cyanophenyl)-3-ethenyl-5-fluoropyridine-2-carboxylic acid;4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-ethynyl-3-fluorophenyl)-5-methylpyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-amino-2-[2,5-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate?

The canonical SMILES for 4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;4-amino-6-(4-cyanophenyl)-3-ethenyl-5-fluoropyridine-2-carboxylic acid;4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-ethynyl-3-fluorophenyl)-5-methylpyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-amino-2-[2,5-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate is C#Cc1ccc(-c2nc(C(=O)OC)c(Cl)c(N)c2C)cc1F.C=Cc1c(C(=O)O)nc(-c2ccc(C#N)cc2)c(F)c1N.COC(=O)c1nc(-c2cc(F)c(C(F)(F)F)cc2F)nc(N)c1OC.COC(=O)c1nc(-c2ccc(C(F)(F)F)c(F)c2)c(F)c(N)c1Cl.Nc1c(Cl)c(C(=O)O)nc(-c2ccc(C(F)(F)F)c(F)c2)c1Cl.Nc1c(F)c(-c2ccc(Br)c(F)c2F)nc(C(=O)O)c1Cl.

What is the InChIKey of 4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;4-amino-6-(4-cyanophenyl)-3-ethenyl-5-fluoropyridine-2-carboxylic acid;4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-ethynyl-3-fluorophenyl)-5-methylpyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-amino-2-[2,5-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate?

The InChIKey is NLHGXOITDWDKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O2.C15H10FN3O2.C14H8ClF5N2O2.C14H10F5N3O3.C13H6Cl2F4N2O2.C12H5BrClF3N2O2/c1-4-9-5-6-10(7-11(9)18)14-8(2)13(19)12(17)15(20-14)16(21)22-3;1-2-10-12(18)11(16)13(19-14(10)15(20)21)9-5-3-8(7-17)4-6-9;1-24-13(23)12-8(15)10(21)9(17)11(22-12)5-2-3-6(7(16)4-5)14(18,19)20;1-24-10-9(13(23)25-2)21-12(22-11(10)20)5-3-8(16)6(4-7(5)15)14(17,18)19;14-7-9(20)8(15)11(12(22)23)21-10(7)4-1-2-5(6(16)3-4)13(17,18)19;13-4-2-1-3(6(15)7(4)16)10-8(17)9(18)5(14)11(19-10)12(20)21/h1,5-7H,2-3H3,(H2,19,20);2-6H,1H2,(H2,18,19)(H,20,21);2-4H,1H3,(H2,21,22);3-4H,1-2H3,(H2,20,21,22);1-3H,(H2,20,21)(H,22,23);1-2H,(H2,18,19)(H,20,21).

What are the key properties of 4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;4-amino-6-(4-cyanophenyl)-3-ethenyl-5-fluoropyridine-2-carboxylic acid;4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-ethynyl-3-fluorophenyl)-5-methylpyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-amino-2-[2,5-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate?

4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;4-amino-6-(4-cyanophenyl)-3-ethenyl-5-fluoropyridine-2-carboxylic acid;4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-ethynyl-3-fluorophenyl)-5-methylpyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-amino-2-[2,5-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate has a molecular weight of 2082.55 g/mol, XLogP of 21.12, 14 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid;4-amino-6-(4-cyanophenyl)-3-ethenyl-5-fluoropyridine-2-carboxylic acid;4-amino-3,5-dichloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-ethynyl-3-fluorophenyl)-5-methylpyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-amino-2-[2,5-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate is sourced from PubChem (CID 159813201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).