3-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-5-methylimidazo[4,5-b]pyridine

C25H20F4N4O4S — CID 86272170

About 3-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-5-methylimidazo[4,5-b]pyridine

3-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-5-methylimidazo[4,5-b]pyridine (PubChem CID 86272170) has the molecular formula C25H20F4N4O4S and a molecular weight of 548.52 g/mol. Its IUPAC name is 3-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-5-methylimidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 3-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-5-methylimidazo[4,5-b]pyridine
• PubChem CID: 86272170
• Molecular Formula: C25H20F4N4O4S
• Molecular Weight: 548.52 g/mol
• Exact Mass: 548.11
• IUPAC Name: 3-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-5-methylimidazo[4,5-b]pyridine
• SMILES: Cc1ccc2nc(-c3ccc(F)cc3F)n(C3CCN(S(=O)(=O)c4ccc5c(c4)OC(F)(F)O5)CC3)c2n1
• InChI: InChI=1S/C25H20F4N4O4S/c1-14-2-6-20-24(30-14)33(23(31-20)18-5-3-15(26)12-19(18)27)16-8-10-32(11-9-16)38(34,35)17-4-7-21-22(13-17)37-25(28,29)36-21/h2-7,12-13,16H,8-11H2,1H3
• InChIKey: AGSMDRKDMQYVBC-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 86.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-5-methylimidazo[4,5-b]pyridine?

The IUPAC name of 3-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-5-methylimidazo[4,5-b]pyridine (CID 86272170) is 3-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-5-methylimidazo[4,5-b]pyridine.

What is the SMILES notation for 3-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-5-methylimidazo[4,5-b]pyridine?

The canonical SMILES for 3-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-5-methylimidazo[4,5-b]pyridine is Cc1ccc2nc(-c3ccc(F)cc3F)n(C3CCN(S(=O)(=O)c4ccc5c(c4)OC(F)(F)O5)CC3)c2n1.

What is the InChIKey of 3-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-5-methylimidazo[4,5-b]pyridine?

The InChIKey is AGSMDRKDMQYVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O4S/c1-14-2-6-20-24(30-14)33(23(31-20)18-5-3-15(26)12-19(18)27)16-8-10-32(11-9-16)38(34,35)17-4-7-21-22(13-17)37-25(28,29)36-21/h2-7,12-13,16H,8-11H2,1H3.

What are the key properties of 3-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-5-methylimidazo[4,5-b]pyridine?

3-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-5-methylimidazo[4,5-b]pyridine has a molecular weight of 548.52 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-5-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 86272170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).