2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-3-pyridinyl)pyrazin-2-yl]ethanone;(4-methyl-3-pyridinyl)boronic acid

C36H28BBrF4N6O4 — CID 159539747

About 2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-3-pyridinyl)pyrazin-2-yl]ethanone;(4-methyl-3-pyridinyl)boronic acid

2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-3-pyridinyl)pyrazin-2-yl]ethanone;(4-methyl-3-pyridinyl)boronic acid (PubChem CID 159539747) has the molecular formula C36H28BBrF4N6O4 and a molecular weight of 775.37 g/mol. Its IUPAC name is 2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-3-pyridinyl)pyrazin-2-yl]ethanone;(4-methyl-3-pyridinyl)boronic acid.

Molecular Properties

• Compound Name: 2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-3-pyridinyl)pyrazin-2-yl]ethanone;(4-methyl-3-pyridinyl)boronic acid
• PubChem CID: 159539747
• Molecular Formula: C36H28BBrF4N6O4
• Molecular Weight: 775.37 g/mol
• Exact Mass: 774.14
• IUPAC Name: 2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-3-pyridinyl)pyrazin-2-yl]ethanone;(4-methyl-3-pyridinyl)boronic acid
• SMILES: Cc1ccncc1-c1cnc(CC(=O)c2c(F)cccc2F)cn1.Cc1ccncc1B(O)O.O=C(Cc1cnc(Br)cn1)c1c(F)cccc1F
• InChI: InChI=1S/C18H13F2N3O.C12H7BrF2N2O.C6H8BNO2/c1-11-5-6-21-9-13(11)16-10-22-12(8-23-16)7-17(24)18-14(19)3-2-4-15(18)20;13-11-6-16-7(5-17-11)4-10(18)12-8(14)2-1-3-9(12)15;1-5-2-3-8-4-6(5)7(9)10/h2-6,8-10H,7H2,1H3;1-3,5-6H,4H2;2-4,9-10H,1H3
• InChIKey: MEAWWADUHIUJKZ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 151.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.37
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
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 2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-3-pyridinyl)pyrazin-2-yl]ethanone;(4-methyl-3-pyridinyl)boronic acid?

The IUPAC name of 2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-3-pyridinyl)pyrazin-2-yl]ethanone;(4-methyl-3-pyridinyl)boronic acid (CID 159539747) is 2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-3-pyridinyl)pyrazin-2-yl]ethanone;(4-methyl-3-pyridinyl)boronic acid.

What is the SMILES notation for 2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-3-pyridinyl)pyrazin-2-yl]ethanone;(4-methyl-3-pyridinyl)boronic acid?

The canonical SMILES for 2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-3-pyridinyl)pyrazin-2-yl]ethanone;(4-methyl-3-pyridinyl)boronic acid is Cc1ccncc1-c1cnc(CC(=O)c2c(F)cccc2F)cn1.Cc1ccncc1B(O)O.O=C(Cc1cnc(Br)cn1)c1c(F)cccc1F.

What is the InChIKey of 2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-3-pyridinyl)pyrazin-2-yl]ethanone;(4-methyl-3-pyridinyl)boronic acid?

The InChIKey is MEAWWADUHIUJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N3O.C12H7BrF2N2O.C6H8BNO2/c1-11-5-6-21-9-13(11)16-10-22-12(8-23-16)7-17(24)18-14(19)3-2-4-15(18)20;13-11-6-16-7(5-17-11)4-10(18)12-8(14)2-1-3-9(12)15;1-5-2-3-8-4-6(5)7(9)10/h2-6,8-10H,7H2,1H3;1-3,5-6H,4H2;2-4,9-10H,1H3.

What are the key properties of 2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-3-pyridinyl)pyrazin-2-yl]ethanone;(4-methyl-3-pyridinyl)boronic acid?

2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-3-pyridinyl)pyrazin-2-yl]ethanone;(4-methyl-3-pyridinyl)boronic acid has a molecular weight of 775.37 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromopyrazin-2-yl)-1-(2,6-difluorophenyl)ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-3-pyridinyl)pyrazin-2-yl]ethanone;(4-methyl-3-pyridinyl)boronic acid is sourced from PubChem (CID 159539747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).