5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;5-(6-fluoro-3-pyridinyl)-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C40H42BBrF2N8O6 — CID 167585058

About 5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;5-(6-fluoro-3-pyridinyl)-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;5-(6-fluoro-3-pyridinyl)-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 167585058) has the molecular formula C40H42BBrF2N8O6 and a molecular weight of 859.54 g/mol. Its IUPAC name is 5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;5-(6-fluoro-3-pyridinyl)-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: 5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;5-(6-fluoro-3-pyridinyl)-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 167585058
• Molecular Formula: C40H42BBrF2N8O6
• Molecular Weight: 859.54 g/mol
• Exact Mass: 858.25
• IUPAC Name: 5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;5-(6-fluoro-3-pyridinyl)-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: CC(C)(O)COc1cc(-c2ccc(F)nc2)n2c(C#N)cnc2c1.CC(C)(O)COc1cc(Br)n2c(C#N)cnc2c1.CC1(C)OB(c2ccc(F)nc2)OC1(C)C
• InChI: InChI=1S/C17H15FN4O2.C12H12BrN3O2.C11H15BFNO2/c1-17(2,23)10-24-13-5-14(11-3-4-15(18)20-8-11)22-12(7-19)9-21-16(22)6-13;1-12(2,17)7-18-9-3-10(13)16-8(5-14)6-15-11(16)4-9;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8/h3-6,8-9,23H,10H2,1-2H3;3-4,6,17H,7H2,1-2H3;5-7H,1-4H3
• InChIKey: HROYENVFMRKSOV-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 185.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.54
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;5-(6-fluoro-3-pyridinyl)-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of 5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;5-(6-fluoro-3-pyridinyl)-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 167585058) is 5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;5-(6-fluoro-3-pyridinyl)-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for 5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;5-(6-fluoro-3-pyridinyl)-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for 5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;5-(6-fluoro-3-pyridinyl)-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC(C)(O)COc1cc(-c2ccc(F)nc2)n2c(C#N)cnc2c1.CC(C)(O)COc1cc(Br)n2c(C#N)cnc2c1.CC1(C)OB(c2ccc(F)nc2)OC1(C)C.

What is the InChIKey of 5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;5-(6-fluoro-3-pyridinyl)-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is HROYENVFMRKSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2.C12H12BrN3O2.C11H15BFNO2/c1-17(2,23)10-24-13-5-14(11-3-4-15(18)20-8-11)22-12(7-19)9-21-16(22)6-13;1-12(2,17)7-18-9-3-10(13)16-8(5-14)6-15-11(16)4-9;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8/h3-6,8-9,23H,10H2,1-2H3;3-4,6,17H,7H2,1-2H3;5-7H,1-4H3.

What are the key properties of 5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;5-(6-fluoro-3-pyridinyl)-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;5-(6-fluoro-3-pyridinyl)-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 859.54 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;5-(6-fluoro-3-pyridinyl)-7-(2-hydroxy-2-methylpropoxy)imidazo[1,2-a]pyridine-3-carbonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 167585058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).