2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]-1-(4-hydroxypiperidin-1-yl)ethanone

C27H30FN5O4 — CID 122648549

About 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]-1-(4-hydroxypiperidin-1-yl)ethanone

2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]-1-(4-hydroxypiperidin-1-yl)ethanone (PubChem CID 122648549) has the molecular formula C27H30FN5O4 and a molecular weight of 507.57 g/mol. Its IUPAC name is 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]-1-(4-hydroxypiperidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
• PubChem CID: 122648549
• Molecular Formula: C27H30FN5O4
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.23
• IUPAC Name: 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
• SMILES: COc1ccc(CCc2nc3cc(-c4c(C)noc4C)cnc3n2CC(=O)N2CCC(O)CC2)cc1F
• InChI: InChI=1S/C27H30FN5O4/c1-16-26(17(2)37-31-16)19-13-22-27(29-14-19)33(15-25(35)32-10-8-20(34)9-11-32)24(30-22)7-5-18-4-6-23(36-3)21(28)12-18/h4,6,12-14,20,34H,5,7-11,15H2,1-3H3
• InChIKey: SITUCZLFWOQFKB-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 106.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?

The IUPAC name of 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]-1-(4-hydroxypiperidin-1-yl)ethanone (CID 122648549) is 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]-1-(4-hydroxypiperidin-1-yl)ethanone.

What is the SMILES notation for 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?

The canonical SMILES for 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]-1-(4-hydroxypiperidin-1-yl)ethanone is COc1ccc(CCc2nc3cc(-c4c(C)noc4C)cnc3n2CC(=O)N2CCC(O)CC2)cc1F.

What is the InChIKey of 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?

The InChIKey is SITUCZLFWOQFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O4/c1-16-26(17(2)37-31-16)19-13-22-27(29-14-19)33(15-25(35)32-10-8-20(34)9-11-32)24(30-22)7-5-18-4-6-23(36-3)21(28)12-18/h4,6,12-14,20,34H,5,7-11,15H2,1-3H3.

What are the key properties of 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?

2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]-1-(4-hydroxypiperidin-1-yl)ethanone has a molecular weight of 507.57 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]-1-(4-hydroxypiperidin-1-yl)ethanone is sourced from PubChem (CID 122648549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).