methyl 2-[[4-[6-[[2-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

C34H37FN4O6 — CID 167273801

About methyl 2-[[4-[6-[[2-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[[4-[6-[[2-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 167273801) has the molecular formula C34H37FN4O6 and a molecular weight of 616.69 g/mol. Its IUPAC name is methyl 2-[[4-[6-[[2-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-[[2-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 167273801
• Molecular Formula: C34H37FN4O6
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.27
• IUPAC Name: methyl 2-[[4-[6-[[2-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C6(O)COC6)cc5F)n4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C34H37FN4O6/c1-42-33(40)23-6-8-29-30(15-23)39(17-26-11-14-44-26)31(36-29)18-38-12-9-22(10-13-38)28-3-2-4-32(37-28)45-19-24-5-7-25(16-27(24)35)34(41)20-43-21-34/h2-8,15-16,22,26,41H,9-14,17-21H2,1H3
• InChIKey: JONYNKMVAFAGJL-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 108.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[[2-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[6-[[2-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 167273801) is methyl 2-[[4-[6-[[2-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[6-[[2-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[6-[[2-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C6(O)COC6)cc5F)n4)CC3)n(CC3CCO3)c2c1.

What is the InChIKey of methyl 2-[[4-[6-[[2-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The InChIKey is JONYNKMVAFAGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN4O6/c1-42-33(40)23-6-8-29-30(15-23)39(17-26-11-14-44-26)31(36-29)18-38-12-9-22(10-13-38)28-3-2-4-32(37-28)45-19-24-5-7-25(16-27(24)35)34(41)20-43-21-34/h2-8,15-16,22,26,41H,9-14,17-21H2,1H3.

What are the key properties of methyl 2-[[4-[6-[[2-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

methyl 2-[[4-[6-[[2-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 616.69 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-[[2-fluoro-4-(3-hydroxyoxetan-3-yl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 167273801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).