4-amino-3-chloro-6-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,5-difluoro-4-iodophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,3,6-trifluoro-4-iodophenyl)pyridine-2-carboxylic acid;methyl 4-amino-6-(4-bromophenyl)-3-chloropyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate

C77H45BrCl5F14I3N14O13 — CID 158222255

About 4-amino-3-chloro-6-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,5-difluoro-4-iodophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,3,6-trifluoro-4-iodophenyl)pyridine-2-carboxylic acid;methyl 4-amino-6-(4-bromophenyl)-3-chloropyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate

4-amino-3-chloro-6-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,5-difluoro-4-iodophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,3,6-trifluoro-4-iodophenyl)pyridine-2-carboxylic acid;methyl 4-amino-6-(4-bromophenyl)-3-chloropyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate (PubChem CID 158222255) has the molecular formula C77H45BrCl5F14I3N14O13 and a molecular weight of 2278.14 g/mol. Its IUPAC name is 4-amino-3-chloro-6-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,5-difluoro-4-iodophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,3,6-trifluoro-4-iodophenyl)pyridine-2-carboxylic acid;methyl 4-amino-6-(4-bromophenyl)-3-chloropyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: 4-amino-3-chloro-6-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,5-difluoro-4-iodophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,3,6-trifluoro-4-iodophenyl)pyridine-2-carboxylic acid;methyl 4-amino-6-(4-bromophenyl)-3-chloropyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate
• PubChem CID: 158222255
• Molecular Formula: C77H45BrCl5F14I3N14O13
• Molecular Weight: 2278.14 g/mol
• Exact Mass: 2273.78
• IUPAC Name: 4-amino-3-chloro-6-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,5-difluoro-4-iodophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,3,6-trifluoro-4-iodophenyl)pyridine-2-carboxylic acid;methyl 4-amino-6-(4-bromophenyl)-3-chloropyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate
• SMILES: COC(=O)c1nc(-c2ccc(Br)cc2)cc(N)c1Cl.COC(=O)c1nc(-c2ccc(C(F)(F)F)c(F)c2F)nc(N)c1OC.COC(=O)c1nc(-c2ccc(I)c(F)c2)cc(N)c1Cl.N#Cc1ccc(-c2nc(C(=O)O)c(Cl)c(N)c2F)c(F)c1.Nc1c(F)c(-c2cc(F)c(I)cc2F)nc(C(=O)O)c1Cl.Nc1cc(-c2c(F)cc(I)c(F)c2F)nc(C(=O)O)c1Cl
• InChI: InChI=1S/C14H10F5N3O3.C13H10BrClN2O2.C13H6ClF2N3O2.C13H9ClFIN2O2.2C12H5ClF3IN2O2/c1-24-10-9(13(23)25-2)21-12(22-11(10)20)5-3-4-6(14(17,18)19)8(16)7(5)15;1-19-13(18)12-11(15)9(16)6-10(17-12)7-2-4-8(14)5-3-7;14-8-10(18)9(16)11(19-12(8)13(20)21)6-2-1-5(4-17)3-7(6)15;1-20-13(19)12-11(14)9(17)5-10(18-12)6-2-3-8(16)7(15)4-6;13-7-9(18)8(16)10(19-11(7)12(20)21)3-1-5(15)6(17)2-4(3)14;13-8-5(18)2-6(19-11(8)12(20)21)7-3(14)1-4(17)9(15)10(7)16/h3-4H,1-2H3,(H2,20,21,22);2-6H,1H3,(H2,16,17);1-3H,(H2,18,19)(H,20,21);2-5H,1H3,(H2,17,18);2*1-2H,(H2,18,19)(H,20,21)
• InChIKey: GDJMFWQLPWBKIA-UHFFFAOYSA-N
• XLogP: 20.11
• TPSA: 470.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2278.14
LogP ≤ 5	20.11
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_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-6-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,5-difluoro-4-iodophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,3,6-trifluoro-4-iodophenyl)pyridine-2-carboxylic acid;methyl 4-amino-6-(4-bromophenyl)-3-chloropyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate?

The IUPAC name of 4-amino-3-chloro-6-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,5-difluoro-4-iodophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,3,6-trifluoro-4-iodophenyl)pyridine-2-carboxylic acid;methyl 4-amino-6-(4-bromophenyl)-3-chloropyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate (CID 158222255) is 4-amino-3-chloro-6-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,5-difluoro-4-iodophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,3,6-trifluoro-4-iodophenyl)pyridine-2-carboxylic acid;methyl 4-amino-6-(4-bromophenyl)-3-chloropyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate.

What is the SMILES notation for 4-amino-3-chloro-6-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,5-difluoro-4-iodophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,3,6-trifluoro-4-iodophenyl)pyridine-2-carboxylic acid;methyl 4-amino-6-(4-bromophenyl)-3-chloropyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate?

The canonical SMILES for 4-amino-3-chloro-6-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,5-difluoro-4-iodophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,3,6-trifluoro-4-iodophenyl)pyridine-2-carboxylic acid;methyl 4-amino-6-(4-bromophenyl)-3-chloropyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(Br)cc2)cc(N)c1Cl.COC(=O)c1nc(-c2ccc(C(F)(F)F)c(F)c2F)nc(N)c1OC.COC(=O)c1nc(-c2ccc(I)c(F)c2)cc(N)c1Cl.N#Cc1ccc(-c2nc(C(=O)O)c(Cl)c(N)c2F)c(F)c1.Nc1c(F)c(-c2cc(F)c(I)cc2F)nc(C(=O)O)c1Cl.Nc1cc(-c2c(F)cc(I)c(F)c2F)nc(C(=O)O)c1Cl.

What is the InChIKey of 4-amino-3-chloro-6-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,5-difluoro-4-iodophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,3,6-trifluoro-4-iodophenyl)pyridine-2-carboxylic acid;methyl 4-amino-6-(4-bromophenyl)-3-chloropyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate?

The InChIKey is GDJMFWQLPWBKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F5N3O3.C13H10BrClN2O2.C13H6ClF2N3O2.C13H9ClFIN2O2.2C12H5ClF3IN2O2/c1-24-10-9(13(23)25-2)21-12(22-11(10)20)5-3-4-6(14(17,18)19)8(16)7(5)15;1-19-13(18)12-11(15)9(16)6-10(17-12)7-2-4-8(14)5-3-7;14-8-10(18)9(16)11(19-12(8)13(20)21)6-2-1-5(4-17)3-7(6)15;1-20-13(19)12-11(14)9(17)5-10(18-12)6-2-3-8(16)7(15)4-6;13-7-9(18)8(16)10(19-11(7)12(20)21)3-1-5(15)6(17)2-4(3)14;13-8-5(18)2-6(19-11(8)12(20)21)7-3(14)1-4(17)9(15)10(7)16/h3-4H,1-2H3,(H2,20,21,22);2-6H,1H3,(H2,16,17);1-3H,(H2,18,19)(H,20,21);2-5H,1H3,(H2,17,18);2*1-2H,(H2,18,19)(H,20,21).

What are the key properties of 4-amino-3-chloro-6-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,5-difluoro-4-iodophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,3,6-trifluoro-4-iodophenyl)pyridine-2-carboxylic acid;methyl 4-amino-6-(4-bromophenyl)-3-chloropyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate?

4-amino-3-chloro-6-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,5-difluoro-4-iodophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,3,6-trifluoro-4-iodophenyl)pyridine-2-carboxylic acid;methyl 4-amino-6-(4-bromophenyl)-3-chloropyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate has a molecular weight of 2278.14 g/mol, XLogP of 20.11, 13 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-chloro-6-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,5-difluoro-4-iodophenyl)-5-fluoropyridine-2-carboxylic acid;4-amino-3-chloro-6-(2,3,6-trifluoro-4-iodophenyl)pyridine-2-carboxylic acid;methyl 4-amino-6-(4-bromophenyl)-3-chloropyridine-2-carboxylate;methyl 4-amino-3-chloro-6-(3-fluoro-4-iodophenyl)pyridine-2-carboxylate;methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate is sourced from PubChem (CID 158222255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).