1-(3-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(3-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]ethanone

C106H91B7Cl3F6N7O21 — CID 158350639

About 1-(3-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(3-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]ethanone

1-(3-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(3-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 158350639) has the molecular formula C106H91B7Cl3F6N7O21 and a molecular weight of 2094.95 g/mol. Its IUPAC name is 1-(3-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(3-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-(3-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(3-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]ethanone
• PubChem CID: 158350639
• Molecular Formula: C106H91B7Cl3F6N7O21
• Molecular Weight: 2094.95 g/mol
• Exact Mass: 2093.59
• IUPAC Name: 1-(3-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(3-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]ethanone
• SMILES: Cc1ccc(C(=O)Cc2ccc3c(c2)B(O)OC3)nc1Cl.Cc1ccc(C(=O)Cc2ccc3c(c2)B(O)OC3)nc1F.Cc1cnc(C(=O)Cc2ccc3c(c2)B(O)OC3)c(C(F)(F)F)c1.Cc1cnc(C(=O)Cc2ccc3c(c2)B(O)OC3)c(Cl)c1.Cc1cnc(C(=O)Cc2ccc3c(c2)B(O)OC3)c(F)c1.Cc1cnc(C(=O)Cc2ccc3c(c2)B(O)OC3)cc1Cl.Cc1cnc(C(=O)Cc2ccc3c(c2)B(O)OC3)cc1F
• InChI: InChI=1S/C16H13BF3NO3.3C15H13BClNO3.3C15H13BFNO3/c1-9-4-12(16(18,19)20)15(21-7-9)14(22)6-10-2-3-11-8-24-17(23)13(11)5-10;1-9-2-5-13(18-15(9)17)14(19)7-10-3-4-11-8-21-16(20)12(11)6-10;1-9-7-18-14(6-13(9)17)15(19)5-10-2-3-11-8-21-16(20)12(11)4-10;1-9-4-13(17)15(18-7-9)14(19)6-10-2-3-11-8-21-16(20)12(11)5-10;1-9-2-5-13(18-15(9)17)14(19)7-10-3-4-11-8-21-16(20)12(11)6-10;1-9-7-18-14(6-13(9)17)15(19)5-10-2-3-11-8-21-16(20)12(11)4-10;1-9-4-13(17)15(18-7-9)14(19)6-10-2-3-11-8-21-16(20)12(11)5-10/h2-5,7,23H,6,8H2,1H3;2-6,20H,7-8H2,1H3;2-4,6-7,20H,5,8H2,1H3;2-5,7,20H,6,8H2,1H3;2-6,20H,7-8H2,1H3;2-4,6-7,20H,5,8H2,1H3;2-5,7,20H,6,8H2,1H3
• InChIKey: GSGQXAOJCYKFQV-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 415.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2094.95
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(3-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]ethanone?

The IUPAC name of 1-(3-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(3-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]ethanone (CID 158350639) is 1-(3-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(3-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]ethanone.

What is the SMILES notation for 1-(3-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(3-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]ethanone?

The canonical SMILES for 1-(3-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(3-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]ethanone is Cc1ccc(C(=O)Cc2ccc3c(c2)B(O)OC3)nc1Cl.Cc1ccc(C(=O)Cc2ccc3c(c2)B(O)OC3)nc1F.Cc1cnc(C(=O)Cc2ccc3c(c2)B(O)OC3)c(C(F)(F)F)c1.Cc1cnc(C(=O)Cc2ccc3c(c2)B(O)OC3)c(Cl)c1.Cc1cnc(C(=O)Cc2ccc3c(c2)B(O)OC3)c(F)c1.Cc1cnc(C(=O)Cc2ccc3c(c2)B(O)OC3)cc1Cl.Cc1cnc(C(=O)Cc2ccc3c(c2)B(O)OC3)cc1F.

What is the InChIKey of 1-(3-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(3-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]ethanone?

The InChIKey is GSGQXAOJCYKFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BF3NO3.3C15H13BClNO3.3C15H13BFNO3/c1-9-4-12(16(18,19)20)15(21-7-9)14(22)6-10-2-3-11-8-24-17(23)13(11)5-10;1-9-2-5-13(18-15(9)17)14(19)7-10-3-4-11-8-21-16(20)12(11)6-10;1-9-7-18-14(6-13(9)17)15(19)5-10-2-3-11-8-21-16(20)12(11)4-10;1-9-4-13(17)15(18-7-9)14(19)6-10-2-3-11-8-21-16(20)12(11)5-10;1-9-2-5-13(18-15(9)17)14(19)7-10-3-4-11-8-21-16(20)12(11)6-10;1-9-7-18-14(6-13(9)17)15(19)5-10-2-3-11-8-21-16(20)12(11)4-10;1-9-4-13(17)15(18-7-9)14(19)6-10-2-3-11-8-21-16(20)12(11)5-10/h2-5,7,23H,6,8H2,1H3;2-6,20H,7-8H2,1H3;2-4,6-7,20H,5,8H2,1H3;2-5,7,20H,6,8H2,1H3;2-6,20H,7-8H2,1H3;2-4,6-7,20H,5,8H2,1H3;2-5,7,20H,6,8H2,1H3.

What are the key properties of 1-(3-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(3-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]ethanone?

1-(3-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(3-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 2094.95 g/mol, XLogP of 10.63, 21 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-chloro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(3-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(6-fluoro-5-methyl-2-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 158350639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).