8-bromo-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C48H50BBrF2N8O4 — CID 158468002

About 8-bromo-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

8-bromo-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 158468002) has the molecular formula C48H50BBrF2N8O4 and a molecular weight of 931.69 g/mol. Its IUPAC name is 8-bromo-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: 8-bromo-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 158468002
• Molecular Formula: C48H50BBrF2N8O4
• Molecular Weight: 931.69 g/mol
• Exact Mass: 930.32
• IUPAC Name: 8-bromo-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: COc1cccc(F)c1CCc1ccc(-c2cccnc2C)c2nncn12.COc1cccc(F)c1CCc1ccc(Br)c2nncn12.Cc1ncccc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C21H19FN4O.C15H13BrFN3O.C12H18BNO2/c1-14-16(5-4-12-23-14)17-10-8-15(26-13-24-25-21(17)26)9-11-18-19(22)6-3-7-20(18)27-2;1-21-14-4-2-3-13(17)11(14)7-5-10-6-8-12(16)15-19-18-9-20(10)15;1-9-10(7-6-8-14-9)13-15-11(2,3)12(4,5)16-13/h3-8,10,12-13H,9,11H2,1-2H3;2-4,6,8-9H,5,7H2,1H3;6-8H,1-5H3
• InChIKey: HFZOXXDSSCXRGZ-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 123.08 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.69
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of 8-bromo-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 158468002) is 8-bromo-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for 8-bromo-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for 8-bromo-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is COc1cccc(F)c1CCc1ccc(-c2cccnc2C)c2nncn12.COc1cccc(F)c1CCc1ccc(Br)c2nncn12.Cc1ncccc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 8-bromo-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is HFZOXXDSSCXRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O.C15H13BrFN3O.C12H18BNO2/c1-14-16(5-4-12-23-14)17-10-8-15(26-13-24-25-21(17)26)9-11-18-19(22)6-3-7-20(18)27-2;1-21-14-4-2-3-13(17)11(14)7-5-10-6-8-12(16)15-19-18-9-20(10)15;1-9-10(7-6-8-14-9)13-15-11(2,3)12(4,5)16-13/h3-8,10,12-13H,9,11H2,1-2H3;2-4,6,8-9H,5,7H2,1H3;6-8H,1-5H3.

What are the key properties of 8-bromo-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

8-bromo-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 931.69 g/mol, XLogP of 9.15, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 158468002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).