[5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-(5-fluoro-2-methoxyphenyl)methanone

C28H26ClFN4O2 — CID 134203597

About [5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-(5-fluoro-2-methoxyphenyl)methanone

[5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-(5-fluoro-2-methoxyphenyl)methanone (PubChem CID 134203597) has the molecular formula C28H26ClFN4O2 and a molecular weight of 504.99 g/mol. Its IUPAC name is [5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-(5-fluoro-2-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-(5-fluoro-2-methoxyphenyl)methanone
• PubChem CID: 134203597
• Molecular Formula: C28H26ClFN4O2
• Molecular Weight: 504.99 g/mol
• Exact Mass: 504.17
• IUPAC Name: [5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-(5-fluoro-2-methoxyphenyl)methanone
• SMILES: COc1ccc(F)cc1C(=O)N1CC2CCC1CN2Cc1c(-c2ccc(Cl)cc2)nc2ccccn12
• InChI: InChI=1S/C28H26ClFN4O2/c1-36-25-12-9-20(30)14-23(25)28(35)34-16-21-10-11-22(34)15-32(21)17-24-27(18-5-7-19(29)8-6-18)31-26-4-2-3-13-33(24)26/h2-9,12-14,21-22H,10-11,15-17H2,1H3
• InChIKey: CKNMRTUIBUFNBP-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 50.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.99
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-(5-fluoro-2-methoxyphenyl)methanone?

The IUPAC name of [5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-(5-fluoro-2-methoxyphenyl)methanone (CID 134203597) is [5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-(5-fluoro-2-methoxyphenyl)methanone.

What is the SMILES notation for [5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-(5-fluoro-2-methoxyphenyl)methanone?

The canonical SMILES for [5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-(5-fluoro-2-methoxyphenyl)methanone is COc1ccc(F)cc1C(=O)N1CC2CCC1CN2Cc1c(-c2ccc(Cl)cc2)nc2ccccn12.

What is the InChIKey of [5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-(5-fluoro-2-methoxyphenyl)methanone?

The InChIKey is CKNMRTUIBUFNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O2/c1-36-25-12-9-20(30)14-23(25)28(35)34-16-21-10-11-22(34)15-32(21)17-24-27(18-5-7-19(29)8-6-18)31-26-4-2-3-13-33(24)26/h2-9,12-14,21-22H,10-11,15-17H2,1H3.

What are the key properties of [5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-(5-fluoro-2-methoxyphenyl)methanone?

[5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-(5-fluoro-2-methoxyphenyl)methanone has a molecular weight of 504.99 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-(5-fluoro-2-methoxyphenyl)methanone is sourced from PubChem (CID 134203597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).