5-bromo-N-(3,4-difluorophenyl)-2-methylpyridine-3-carboxamide;[5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C38H44B3BrF4N4O8 — CID 158872059

About 5-bromo-N-(3,4-difluorophenyl)-2-methylpyridine-3-carboxamide;[5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

5-bromo-N-(3,4-difluorophenyl)-2-methylpyridine-3-carboxamide;[5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158872059) has the molecular formula C38H44B3BrF4N4O8 and a molecular weight of 873.12 g/mol. Its IUPAC name is 5-bromo-N-(3,4-difluorophenyl)-2-methylpyridine-3-carboxamide;[5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 5-bromo-N-(3,4-difluorophenyl)-2-methylpyridine-3-carboxamide;[5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158872059
• Molecular Formula: C38H44B3BrF4N4O8
• Molecular Weight: 873.12 g/mol
• Exact Mass: 872.26
• IUPAC Name: 5-bromo-N-(3,4-difluorophenyl)-2-methylpyridine-3-carboxamide;[5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ncc(B(O)O)cc1C(=O)Nc1ccc(F)c(F)c1.Cc1ncc(Br)cc1C(=O)Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C13H11BF2N2O3.C13H9BrF2N2O.C12H24B2O4/c1-7-10(4-8(6-17-7)14(20)21)13(19)18-9-2-3-11(15)12(16)5-9;1-7-10(4-8(14)6-17-7)13(19)18-9-2-3-11(15)12(16)5-9;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h2-6,20-21H,1H3,(H,18,19);2-6H,1H3,(H,18,19);1-8H3
• InChIKey: JBYUTGBSHRHGNN-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 161.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.12
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,4-difluorophenyl)-2-methylpyridine-3-carboxamide;[5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 5-bromo-N-(3,4-difluorophenyl)-2-methylpyridine-3-carboxamide;[5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158872059) is 5-bromo-N-(3,4-difluorophenyl)-2-methylpyridine-3-carboxamide;[5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 5-bromo-N-(3,4-difluorophenyl)-2-methylpyridine-3-carboxamide;[5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 5-bromo-N-(3,4-difluorophenyl)-2-methylpyridine-3-carboxamide;[5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ncc(B(O)O)cc1C(=O)Nc1ccc(F)c(F)c1.Cc1ncc(Br)cc1C(=O)Nc1ccc(F)c(F)c1.

What is the InChIKey of 5-bromo-N-(3,4-difluorophenyl)-2-methylpyridine-3-carboxamide;[5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is JBYUTGBSHRHGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BF2N2O3.C13H9BrF2N2O.C12H24B2O4/c1-7-10(4-8(6-17-7)14(20)21)13(19)18-9-2-3-11(15)12(16)5-9;1-7-10(4-8(14)6-17-7)13(19)18-9-2-3-11(15)12(16)5-9;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h2-6,20-21H,1H3,(H,18,19);2-6H,1H3,(H,18,19);1-8H3.

What are the key properties of 5-bromo-N-(3,4-difluorophenyl)-2-methylpyridine-3-carboxamide;[5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

5-bromo-N-(3,4-difluorophenyl)-2-methylpyridine-3-carboxamide;[5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 873.12 g/mol, XLogP of 6.53, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-(3,4-difluorophenyl)-2-methylpyridine-3-carboxamide;[5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158872059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).