methyl 2-[[4-[6-[(6-fluoro-1-benzofuran-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate

C32H32FN5O5 — CID 162352374

About methyl 2-[[4-[6-[(6-fluoro-1-benzofuran-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate

methyl 2-[[4-[6-[(6-fluoro-1-benzofuran-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate (PubChem CID 162352374) has the molecular formula C32H32FN5O5 and a molecular weight of 585.64 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(6-fluoro-1-benzofuran-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-[(6-fluoro-1-benzofuran-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
• PubChem CID: 162352374
• Molecular Formula: C32H32FN5O5
• Molecular Weight: 585.64 g/mol
• Exact Mass: 585.24
• IUPAC Name: methyl 2-[[4-[6-[(6-fluoro-1-benzofuran-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5cc6ccoc6cc5F)n4)CC3)n(C[C@@H]3CCO3)c2n1
• InChI: InChI=1S/C32H32FN5O5/c1-40-32(39)27-6-5-26-31(36-27)38(17-23-10-14-41-23)29(34-26)18-37-11-7-20(8-12-37)25-3-2-4-30(35-25)43-19-22-15-21-9-13-42-28(21)16-24(22)33/h2-6,9,13,15-16,20,23H,7-8,10-12,14,17-19H2,1H3/t23-/m0/s1
• InChIKey: DSLZPUTVLFTPST-QHCPKHFHSA-N
• XLogP: 5.25
• TPSA: 104.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.64
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(6-fluoro-1-benzofuran-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?

The IUPAC name of methyl 2-[[4-[6-[(6-fluoro-1-benzofuran-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate (CID 162352374) is methyl 2-[[4-[6-[(6-fluoro-1-benzofuran-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[6-[(6-fluoro-1-benzofuran-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[6-[(6-fluoro-1-benzofuran-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5cc6ccoc6cc5F)n4)CC3)n(C[C@@H]3CCO3)c2n1.

What is the InChIKey of methyl 2-[[4-[6-[(6-fluoro-1-benzofuran-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?

The InChIKey is DSLZPUTVLFTPST-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H32FN5O5/c1-40-32(39)27-6-5-26-31(36-27)38(17-23-10-14-41-23)29(34-26)18-37-11-7-20(8-12-37)25-3-2-4-30(35-25)43-19-22-15-21-9-13-42-28(21)16-24(22)33/h2-6,9,13,15-16,20,23H,7-8,10-12,14,17-19H2,1H3/t23-/m0/s1.

What are the key properties of methyl 2-[[4-[6-[(6-fluoro-1-benzofuran-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?

methyl 2-[[4-[6-[(6-fluoro-1-benzofuran-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate has a molecular weight of 585.64 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-[(6-fluoro-1-benzofuran-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 162352374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).