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

C91H78B6Cl3F5N6O18 — CID 157124162

IUPAC1-(2-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(2-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESCc1cc(C(F)(F)F)c(C(=O)Cc2ccc3c(c2)B(O)OC3)cn1.Cc1cc(Cl)c(C(=O)Cc2ccc3c(c2)B(O)OC3)cn1.Cc1ccc(C(=O)Cc2ccc3c(c2)B(O)OC3)c(Cl)n1.Cc1ccc(C(=O)Cc2ccc3c(c2)B(O)OC3)c(F)n1.Cc1ncc(C(=O)Cc2ccc3c(c2)B(O)OC3)cc1Cl.Cc1ncc(C(=O)Cc2ccc3c(c2)B(O)OC3)cc1F
InChIInChI=1S/C16H13BF3NO3.3C15H13BClNO3.2C15H13BFNO3/c1-9-4-13(16(18,19)20)12(7-21-9)15(22)6-10-2-3-11-8-24-17(23)14(11)5-10;1-9-2-5-12(15(17)18-9)14(19)7-10-3-4-11-8-21-16(20)13(11)6-10;1-9-14(17)6-12(7-18-9)15(19)5-10-2-3-11-8-21-16(20)13(11)4-10;1-9-4-14(17)12(7-18-9)15(19)6-10-2-3-11-8-21-16(20)13(11)5-10;1-9-2-5-12(15(17)18-9)14(19)7-10-3-4-11-8-21-16(20)13(11)6-10;1-9-14(17)6-12(7-18-9)15(19)5-10-2-3-11-8-21-16(20)13(11)4-10/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
InChIKeyAIHZVOIZPUZBBE-UHFFFAOYSA-N
MW1809.87 g/mol
LogP9.46
Rot. Bonds18

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

1-(2-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(2-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]ethanone (PubChem CID 157124162) has the molecular formula C91H78B6Cl3F5N6O18 and a molecular weight of 1809.87 g/mol. Its IUPAC name is 1-(2-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(2-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(2-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(2-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]ethanone
PubChem CID157124162
Molecular FormulaC91H78B6Cl3F5N6O18
Molecular Weight1809.87 g/mol
Exact Mass1808.49
IUPAC Name1-(2-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(2-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESCc1cc(C(F)(F)F)c(C(=O)Cc2ccc3c(c2)B(O)OC3)cn1.Cc1cc(Cl)c(C(=O)Cc2ccc3c(c2)B(O)OC3)cn1.Cc1ccc(C(=O)Cc2ccc3c(c2)B(O)OC3)c(Cl)n1.Cc1ccc(C(=O)Cc2ccc3c(c2)B(O)OC3)c(F)n1.Cc1ncc(C(=O)Cc2ccc3c(c2)B(O)OC3)cc1Cl.Cc1ncc(C(=O)Cc2ccc3c(c2)B(O)OC3)cc1F
InChIInChI=1S/C16H13BF3NO3.3C15H13BClNO3.2C15H13BFNO3/c1-9-4-13(16(18,19)20)12(7-21-9)15(22)6-10-2-3-11-8-24-17(23)14(11)5-10;1-9-2-5-12(15(17)18-9)14(19)7-10-3-4-11-8-21-16(20)13(11)6-10;1-9-14(17)6-12(7-18-9)15(19)5-10-2-3-11-8-21-16(20)13(11)4-10;1-9-4-14(17)12(7-18-9)15(19)6-10-2-3-11-8-21-16(20)13(11)5-10;1-9-2-5-12(15(17)18-9)14(19)7-10-3-4-11-8-21-16(20)13(11)6-10;1-9-14(17)6-12(7-18-9)15(19)5-10-2-3-11-8-21-16(20)13(11)4-10/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
InChIKeyAIHZVOIZPUZBBE-UHFFFAOYSA-N
XLogP9.46
TPSA356.52 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001809.87
LogP ≤ 59.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(2-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]ethanone?
The IUPAC name of 1-(2-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(2-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]ethanone (CID 157124162) is 1-(2-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(2-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-(2-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(2-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-(2-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(2-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]ethanone is Cc1cc(C(F)(F)F)c(C(=O)Cc2ccc3c(c2)B(O)OC3)cn1.Cc1cc(Cl)c(C(=O)Cc2ccc3c(c2)B(O)OC3)cn1.Cc1ccc(C(=O)Cc2ccc3c(c2)B(O)OC3)c(Cl)n1.Cc1ccc(C(=O)Cc2ccc3c(c2)B(O)OC3)c(F)n1.Cc1ncc(C(=O)Cc2ccc3c(c2)B(O)OC3)cc1Cl.Cc1ncc(C(=O)Cc2ccc3c(c2)B(O)OC3)cc1F.
What is the InChIKey of 1-(2-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(2-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]ethanone?
The InChIKey is AIHZVOIZPUZBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BF3NO3.3C15H13BClNO3.2C15H13BFNO3/c1-9-4-13(16(18,19)20)12(7-21-9)15(22)6-10-2-3-11-8-24-17(23)14(11)5-10;1-9-2-5-12(15(17)18-9)14(19)7-10-3-4-11-8-21-16(20)13(11)6-10;1-9-14(17)6-12(7-18-9)15(19)5-10-2-3-11-8-21-16(20)13(11)4-10;1-9-4-14(17)12(7-18-9)15(19)6-10-2-3-11-8-21-16(20)13(11)5-10;1-9-2-5-12(15(17)18-9)14(19)7-10-3-4-11-8-21-16(20)13(11)6-10;1-9-14(17)6-12(7-18-9)15(19)5-10-2-3-11-8-21-16(20)13(11)4-10/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.
What are the key properties of 1-(2-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(2-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]ethanone?
1-(2-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(2-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]ethanone has a molecular weight of 1809.87 g/mol, XLogP of 9.46, 18 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(4-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-chloro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(2-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-(5-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[6-methyl-4-(trifluoromethyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 157124162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).