methyl 2-[[4-[3-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate

C33H35FN4O5 — CID 170003388

About methyl 2-[[4-[3-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate

methyl 2-[[4-[3-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate (PubChem CID 170003388) has the molecular formula C33H35FN4O5 and a molecular weight of 586.66 g/mol. Its IUPAC name is methyl 2-[[4-[3-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[3-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate
• PubChem CID: 170003388
• Molecular Formula: C33H35FN4O5
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.26
• IUPAC Name: methyl 2-[[4-[3-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCC(c4cccc5c4OC(c4ccc(C)cc4F)CO5)CC3)n(CC3CCO3)c2n1
• InChI: InChI=1S/C33H35FN4O5/c1-20-6-7-24(25(34)16-20)29-19-42-28-5-3-4-23(31(28)43-29)21-10-13-37(14-11-21)18-30-35-26-8-9-27(33(39)40-2)36-32(26)38(30)17-22-12-15-41-22/h3-9,16,21-22,29H,10-15,17-19H2,1-2H3
• InChIKey: YGVIMZZQZMTXNQ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 87.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[4-[3-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate (CID 170003388) is methyl 2-[[4-[3-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate.

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

The canonical SMILES for methyl 2-[[4-[3-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(c4cccc5c4OC(c4ccc(C)cc4F)CO5)CC3)n(CC3CCO3)c2n1.

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

The InChIKey is YGVIMZZQZMTXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O5/c1-20-6-7-24(25(34)16-20)29-19-42-28-5-3-4-23(31(28)43-29)21-10-13-37(14-11-21)18-30-35-26-8-9-27(33(39)40-2)36-32(26)38(30)17-22-12-15-41-22/h3-9,16,21-22,29H,10-15,17-19H2,1-2H3.

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

methyl 2-[[4-[3-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate has a molecular weight of 586.66 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[3-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 170003388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).