N-(5-bromo-2-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-2-pyridinyl]benzamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid

C38H28BBrF4N10O4S2 — CID 158075809

About N-(5-bromo-2-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-2-pyridinyl]benzamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid

N-(5-bromo-2-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-2-pyridinyl]benzamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid (PubChem CID 158075809) has the molecular formula C38H28BBrF4N10O4S2 and a molecular weight of 919.55 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-2-pyridinyl]benzamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid.

Molecular Properties

• Compound Name: N-(5-bromo-2-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-2-pyridinyl]benzamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid
• PubChem CID: 158075809
• Molecular Formula: C38H28BBrF4N10O4S2
• Molecular Weight: 919.55 g/mol
• Exact Mass: 918.09
• IUPAC Name: N-(5-bromo-2-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-2-pyridinyl]benzamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid
• SMILES: Cn1nc(-c2nccs2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)nc1.Cn1nc(-c2nccs2)cc1B(O)O.O=C(Nc1ccc(Br)cn1)c1c(F)cccc1F
• InChI: InChI=1S/C19H13F2N5OS.C12H7BrF2N2O.C7H8BN3O2S/c1-26-15(9-14(25-26)19-22-7-8-28-19)11-5-6-16(23-10-11)24-18(27)17-12(20)3-2-4-13(17)21;13-7-4-5-10(16-6-7)17-12(18)11-8(14)2-1-3-9(11)15;1-11-6(8(12)13)4-5(10-11)7-9-2-3-14-7/h2-10H,1H3,(H,23,24,27);1-6H,(H,16,17,18);2-4,12-13H,1H3
• InChIKey: FMIYHHVWDRLPJT-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 185.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.55
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-2-pyridinyl]benzamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid?

The IUPAC name of N-(5-bromo-2-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-2-pyridinyl]benzamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid (CID 158075809) is N-(5-bromo-2-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-2-pyridinyl]benzamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid.

What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-2-pyridinyl]benzamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid?

The canonical SMILES for N-(5-bromo-2-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-2-pyridinyl]benzamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid is Cn1nc(-c2nccs2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)nc1.Cn1nc(-c2nccs2)cc1B(O)O.O=C(Nc1ccc(Br)cn1)c1c(F)cccc1F.

What is the InChIKey of N-(5-bromo-2-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-2-pyridinyl]benzamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid?

The InChIKey is FMIYHHVWDRLPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N5OS.C12H7BrF2N2O.C7H8BN3O2S/c1-26-15(9-14(25-26)19-22-7-8-28-19)11-5-6-16(23-10-11)24-18(27)17-12(20)3-2-4-13(17)21;13-7-4-5-10(16-6-7)17-12(18)11-8(14)2-1-3-9(11)15;1-11-6(8(12)13)4-5(10-11)7-9-2-3-14-7/h2-10H,1H3,(H,23,24,27);1-6H,(H,16,17,18);2-4,12-13H,1H3.

What are the key properties of N-(5-bromo-2-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-2-pyridinyl]benzamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid?

N-(5-bromo-2-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-2-pyridinyl]benzamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid has a molecular weight of 919.55 g/mol, XLogP of 6.73, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-2-pyridinyl)-2,6-difluorobenzamide;2,6-difluoro-N-[5-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-2-pyridinyl]benzamide;[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]boronic acid is sourced from PubChem (CID 158075809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).