2-[[4-[2-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

C31H31FN4O5 — CID 166819812

About 2-[[4-[2-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[2-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 166819812) has the molecular formula C31H31FN4O5 and a molecular weight of 558.61 g/mol. Its IUPAC name is 2-[[4-[2-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 166819812
• Molecular Formula: C31H31FN4O5
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.23
• IUPAC Name: 2-[[4-[2-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(c4cccc5c4OCC(c4ccc(F)cc4)O5)CC3)n(CC3CCO3)c2n1
• InChI: InChI=1S/C31H31FN4O5/c32-21-6-4-20(5-7-21)27-18-40-29-23(2-1-3-26(29)41-27)19-10-13-35(14-11-19)17-28-33-24-8-9-25(31(37)38)34-30(24)36(28)16-22-12-15-39-22/h1-9,19,22,27H,10-18H2,(H,37,38)
• InChIKey: XRLFINMUINQFFM-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 98.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 2-[[4-[2-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (CID 166819812) is 2-[[4-[2-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[[4-[2-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc5c4OCC(c4ccc(F)cc4)O5)CC3)n(CC3CCO3)c2n1.

What is the InChIKey of 2-[[4-[2-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is XRLFINMUINQFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O5/c32-21-6-4-20(5-7-21)27-18-40-29-23(2-1-3-26(29)41-27)19-10-13-35(14-11-19)17-28-33-24-8-9-25(31(37)38)34-30(24)36(28)16-22-12-15-39-22/h1-9,19,22,27H,10-18H2,(H,37,38).

What are the key properties of 2-[[4-[2-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

2-[[4-[2-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 558.61 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 166819812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).