2-[[5-(3,6-dimethyl-2-pyridinyl)cyclooctyl]methyl]-8-(2-fluorobutan-2-yl)-6-(furan-3-yl)imidazo[1,2-a]pyridin-3-ol

C31H38FN3O2 — CID 91250107

About 2-[[5-(3,6-dimethyl-2-pyridinyl)cyclooctyl]methyl]-8-(2-fluorobutan-2-yl)-6-(furan-3-yl)imidazo[1,2-a]pyridin-3-ol

2-[[5-(3,6-dimethyl-2-pyridinyl)cyclooctyl]methyl]-8-(2-fluorobutan-2-yl)-6-(furan-3-yl)imidazo[1,2-a]pyridin-3-ol (PubChem CID 91250107) has the molecular formula C31H38FN3O2 and a molecular weight of 503.66 g/mol. Its IUPAC name is 2-[[5-(3,6-dimethyl-2-pyridinyl)cyclooctyl]methyl]-8-(2-fluorobutan-2-yl)-6-(furan-3-yl)imidazo[1,2-a]pyridin-3-ol.

Molecular Properties

• Compound Name: 2-[[5-(3,6-dimethyl-2-pyridinyl)cyclooctyl]methyl]-8-(2-fluorobutan-2-yl)-6-(furan-3-yl)imidazo[1,2-a]pyridin-3-ol
• PubChem CID: 91250107
• Molecular Formula: C31H38FN3O2
• Molecular Weight: 503.66 g/mol
• Exact Mass: 503.29
• IUPAC Name: 2-[[5-(3,6-dimethyl-2-pyridinyl)cyclooctyl]methyl]-8-(2-fluorobutan-2-yl)-6-(furan-3-yl)imidazo[1,2-a]pyridin-3-ol
• SMILES: CCC(C)(F)c1cc(-c2ccoc2)cn2c(O)c(CC3CCCC(c4nc(C)ccc4C)CCC3)nc12
• InChI: InChI=1S/C31H38FN3O2/c1-5-31(4,32)26-17-25(24-14-15-37-19-24)18-35-29(26)34-27(30(35)36)16-22-8-6-10-23(11-7-9-22)28-20(2)12-13-21(3)33-28/h12-15,17-19,22-23,36H,5-11,16H2,1-4H3
• InChIKey: WJWUTVQJUQHNMC-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 63.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.66
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,6-dimethyl-2-pyridinyl)cyclooctyl]methyl]-8-(2-fluorobutan-2-yl)-6-(furan-3-yl)imidazo[1,2-a]pyridin-3-ol?

The IUPAC name of 2-[[5-(3,6-dimethyl-2-pyridinyl)cyclooctyl]methyl]-8-(2-fluorobutan-2-yl)-6-(furan-3-yl)imidazo[1,2-a]pyridin-3-ol (CID 91250107) is 2-[[5-(3,6-dimethyl-2-pyridinyl)cyclooctyl]methyl]-8-(2-fluorobutan-2-yl)-6-(furan-3-yl)imidazo[1,2-a]pyridin-3-ol.

What is the SMILES notation for 2-[[5-(3,6-dimethyl-2-pyridinyl)cyclooctyl]methyl]-8-(2-fluorobutan-2-yl)-6-(furan-3-yl)imidazo[1,2-a]pyridin-3-ol?

The canonical SMILES for 2-[[5-(3,6-dimethyl-2-pyridinyl)cyclooctyl]methyl]-8-(2-fluorobutan-2-yl)-6-(furan-3-yl)imidazo[1,2-a]pyridin-3-ol is CCC(C)(F)c1cc(-c2ccoc2)cn2c(O)c(CC3CCCC(c4nc(C)ccc4C)CCC3)nc12.

What is the InChIKey of 2-[[5-(3,6-dimethyl-2-pyridinyl)cyclooctyl]methyl]-8-(2-fluorobutan-2-yl)-6-(furan-3-yl)imidazo[1,2-a]pyridin-3-ol?

The InChIKey is WJWUTVQJUQHNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O2/c1-5-31(4,32)26-17-25(24-14-15-37-19-24)18-35-29(26)34-27(30(35)36)16-22-8-6-10-23(11-7-9-22)28-20(2)12-13-21(3)33-28/h12-15,17-19,22-23,36H,5-11,16H2,1-4H3.

What are the key properties of 2-[[5-(3,6-dimethyl-2-pyridinyl)cyclooctyl]methyl]-8-(2-fluorobutan-2-yl)-6-(furan-3-yl)imidazo[1,2-a]pyridin-3-ol?

2-[[5-(3,6-dimethyl-2-pyridinyl)cyclooctyl]methyl]-8-(2-fluorobutan-2-yl)-6-(furan-3-yl)imidazo[1,2-a]pyridin-3-ol has a molecular weight of 503.66 g/mol, XLogP of 8.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3,6-dimethyl-2-pyridinyl)cyclooctyl]methyl]-8-(2-fluorobutan-2-yl)-6-(furan-3-yl)imidazo[1,2-a]pyridin-3-ol is sourced from PubChem (CID 91250107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).