2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate

C61H47BCl3F8N5O13 — CID 161237424

About 2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate

2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 161237424) has the molecular formula C61H47BCl3F8N5O13 and a molecular weight of 1327.22 g/mol. Its IUPAC name is 2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate.

Molecular Properties

• Compound Name: 2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate
• PubChem CID: 161237424
• Molecular Formula: C61H47BCl3F8N5O13
• Molecular Weight: 1327.22 g/mol
• Exact Mass: 1325.22
• IUPAC Name: 2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate
• SMILES: CCOC(=O)c1ccc(Cl)nc1-c1ccc(F)cc1F.CCOC(=O)c1cccnc1-c1ccc(F)cc1F.CCOC(=O)c1cccnc1Cl.COC(=O)c1ccc[n+]([O-])c1-c1ccc(F)cc1F.O=C(O)c1cccnc1Cl.OB(O)c1ccc(F)cc1F
• InChI: InChI=1S/C14H10ClF2NO2.C14H11F2NO2.C13H9F2NO3.C8H8ClNO2.C6H5BF2O2.C6H4ClNO2/c1-2-20-14(19)10-5-6-12(15)18-13(10)9-4-3-8(16)7-11(9)17;1-2-19-14(18)11-4-3-7-17-13(11)10-6-5-9(15)8-12(10)16;1-19-13(17)10-3-2-6-16(18)12(10)9-5-4-8(14)7-11(9)15;1-2-12-8(11)6-4-3-5-10-7(6)9;8-4-1-2-5(7(10)11)6(9)3-4;7-5-4(6(9)10)2-1-3-8-5/h3-7H,2H2,1H3;3-8H,2H2,1H3;2-7H,1H3;3-5H,2H2,1H3;1-3,10-11H;1-3H,(H,9,10)
• InChIKey: UZOFMLUWBDFJRI-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 261.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1327.22
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate?

The IUPAC name of 2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate (CID 161237424) is 2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate.

What is the SMILES notation for 2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate?

The canonical SMILES for 2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate is CCOC(=O)c1ccc(Cl)nc1-c1ccc(F)cc1F.CCOC(=O)c1cccnc1-c1ccc(F)cc1F.CCOC(=O)c1cccnc1Cl.COC(=O)c1ccc[n+]([O-])c1-c1ccc(F)cc1F.O=C(O)c1cccnc1Cl.OB(O)c1ccc(F)cc1F.

What is the InChIKey of 2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate?

The InChIKey is UZOFMLUWBDFJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2NO2.C14H11F2NO2.C13H9F2NO3.C8H8ClNO2.C6H5BF2O2.C6H4ClNO2/c1-2-20-14(19)10-5-6-12(15)18-13(10)9-4-3-8(16)7-11(9)17;1-2-19-14(18)11-4-3-7-17-13(11)10-6-5-9(15)8-12(10)16;1-19-13(17)10-3-2-6-16(18)12(10)9-5-4-8(14)7-11(9)15;1-2-12-8(11)6-4-3-5-10-7(6)9;8-4-1-2-5(7(10)11)6(9)3-4;7-5-4(6(9)10)2-1-3-8-5/h3-7H,2H2,1H3;3-8H,2H2,1H3;2-7H,1H3;3-5H,2H2,1H3;1-3,10-11H;1-3H,(H,9,10).

What are the key properties of 2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate?

2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate has a molecular weight of 1327.22 g/mol, XLogP of 12.10, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloropyridine-3-carboxylic acid;(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 161237424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).