tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(4-fluorophenyl)boronic acid;methyl 6-chloro-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-(4-fluorophenyl)pyridine-3-carboxylate

C93H79BCl3F9N8O19 — CID 158840558

About tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(4-fluorophenyl)boronic acid;methyl 6-chloro-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-(4-fluorophenyl)pyridine-3-carboxylate

tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(4-fluorophenyl)boronic acid;methyl 6-chloro-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-(4-fluorophenyl)pyridine-3-carboxylate (PubChem CID 158840558) has the molecular formula C93H79BCl3F9N8O19 and a molecular weight of 1900.84 g/mol. Its IUPAC name is tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(4-fluorophenyl)boronic acid;methyl 6-chloro-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-(4-fluorophenyl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(4-fluorophenyl)boronic acid;methyl 6-chloro-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-(4-fluorophenyl)pyridine-3-carboxylate
• PubChem CID: 158840558
• Molecular Formula: C93H79BCl3F9N8O19
• Molecular Weight: 1900.84 g/mol
• Exact Mass: 1898.45
• IUPAC Name: tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(4-fluorophenyl)boronic acid;methyl 6-chloro-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-(4-fluorophenyl)pyridine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1c(F)cccc1F.COC(=O)c1ccc(Cl)nc1-c1ccc(F)cc1.COC(=O)c1ccc(N(C(=O)OC(C)(C)C)c2c(F)cccc2F)nc1-c1ccc(F)cc1.COC(=O)c1ccc[n+]([O-])c1-c1ccc(F)cc1.COC(=O)c1cccnc1-c1ccc(F)cc1.COC(=O)c1cccnc1Cl.O=C(O)c1cccnc1Cl.OB(O)c1ccc(F)cc1
• InChI: InChI=1S/C24H21F3N2O4.C13H9ClFNO2.C13H10FNO3.C13H10FNO2.C11H13F2NO2.C7H6ClNO2.C6H6BFO2.C6H4ClNO2/c1-24(2,3)33-23(31)29(21-17(26)6-5-7-18(21)27)19-13-12-16(22(30)32-4)20(28-19)14-8-10-15(25)11-9-14;1-18-13(17)10-6-7-11(14)16-12(10)8-2-4-9(15)5-3-8;1-18-13(16)11-3-2-8-15(17)12(11)9-4-6-10(14)7-5-9;1-17-13(16)11-3-2-8-15-12(11)9-4-6-10(14)7-5-9;1-11(2,3)16-10(15)14-9-7(12)5-4-6-8(9)13;1-11-7(10)5-3-2-4-9-6(5)8;8-6-3-1-5(2-4-6)7(9)10;7-5-4(6(9)10)2-1-3-8-5/h5-13H,1-4H3;2-7H,1H3;2-8H,1H3;2-8H,1H3;4-6H,1-3H3,(H,14,15);2-4H,1H3;1-4,9-10H;1-3H,(H,9,10)
• InChIKey: IYEMBMCFKNVOJQ-UHFFFAOYSA-N
• XLogP: 19.71
• TPSA: 368.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1900.84
LogP ≤ 5	19.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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 tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(4-fluorophenyl)boronic acid;methyl 6-chloro-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-(4-fluorophenyl)pyridine-3-carboxylate?

The IUPAC name of tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(4-fluorophenyl)boronic acid;methyl 6-chloro-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-(4-fluorophenyl)pyridine-3-carboxylate (CID 158840558) is tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(4-fluorophenyl)boronic acid;methyl 6-chloro-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-(4-fluorophenyl)pyridine-3-carboxylate.

What is the SMILES notation for tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(4-fluorophenyl)boronic acid;methyl 6-chloro-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-(4-fluorophenyl)pyridine-3-carboxylate?

The canonical SMILES for tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(4-fluorophenyl)boronic acid;methyl 6-chloro-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-(4-fluorophenyl)pyridine-3-carboxylate is CC(C)(C)OC(=O)Nc1c(F)cccc1F.COC(=O)c1ccc(Cl)nc1-c1ccc(F)cc1.COC(=O)c1ccc(N(C(=O)OC(C)(C)C)c2c(F)cccc2F)nc1-c1ccc(F)cc1.COC(=O)c1ccc[n+]([O-])c1-c1ccc(F)cc1.COC(=O)c1cccnc1-c1ccc(F)cc1.COC(=O)c1cccnc1Cl.O=C(O)c1cccnc1Cl.OB(O)c1ccc(F)cc1.

What is the InChIKey of tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(4-fluorophenyl)boronic acid;methyl 6-chloro-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-(4-fluorophenyl)pyridine-3-carboxylate?

The InChIKey is IYEMBMCFKNVOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O4.C13H9ClFNO2.C13H10FNO3.C13H10FNO2.C11H13F2NO2.C7H6ClNO2.C6H6BFO2.C6H4ClNO2/c1-24(2,3)33-23(31)29(21-17(26)6-5-7-18(21)27)19-13-12-16(22(30)32-4)20(28-19)14-8-10-15(25)11-9-14;1-18-13(17)10-6-7-11(14)16-12(10)8-2-4-9(15)5-3-8;1-18-13(16)11-3-2-8-15(17)12(11)9-4-6-10(14)7-5-9;1-17-13(16)11-3-2-8-15-12(11)9-4-6-10(14)7-5-9;1-11(2,3)16-10(15)14-9-7(12)5-4-6-8(9)13;1-11-7(10)5-3-2-4-9-6(5)8;8-6-3-1-5(2-4-6)7(9)10;7-5-4(6(9)10)2-1-3-8-5/h5-13H,1-4H3;2-7H,1H3;2-8H,1H3;2-8H,1H3;4-6H,1-3H3,(H,14,15);2-4H,1H3;1-4,9-10H;1-3H,(H,9,10).

What are the key properties of tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(4-fluorophenyl)boronic acid;methyl 6-chloro-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-(4-fluorophenyl)pyridine-3-carboxylate?

tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(4-fluorophenyl)boronic acid;methyl 6-chloro-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-(4-fluorophenyl)pyridine-3-carboxylate has a molecular weight of 1900.84 g/mol, XLogP of 19.71, 14 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2,6-difluorophenyl)carbamate;2-chloropyridine-3-carboxylic acid;(4-fluorophenyl)boronic acid;methyl 6-chloro-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-chloropyridine-3-carboxylate;methyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-(4-fluorophenyl)pyridine-3-carboxylate is sourced from PubChem (CID 158840558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).