[2-[[4-[6-[[2-fluoro-4-(methylcarbamoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate

C32H34FN5O5 — CID 176862508

About [2-[[4-[6-[[2-fluoro-4-(methylcarbamoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate

[2-[[4-[6-[[2-fluoro-4-(methylcarbamoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate (PubChem CID 176862508) has the molecular formula C32H34FN5O5 and a molecular weight of 587.65 g/mol. Its IUPAC name is [2-[[4-[6-[[2-fluoro-4-(methylcarbamoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate.

Molecular Properties

• Compound Name: [2-[[4-[6-[[2-fluoro-4-(methylcarbamoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate
• PubChem CID: 176862508
• Molecular Formula: C32H34FN5O5
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.25
• IUPAC Name: [2-[[4-[6-[[2-fluoro-4-(methylcarbamoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate
• SMILES: CNC(=O)c1ccc(COc2cccc(C3CCN(Cc4nc5ccc(OC=O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
• InChI: InChI=1S/C32H34FN5O5/c1-34-32(40)22-5-6-23(26(33)15-22)19-42-31-4-2-3-27(36-31)21-9-12-37(13-10-21)18-30-35-28-8-7-24(43-20-39)16-29(28)38(30)17-25-11-14-41-25/h2-8,15-16,20-21,25H,9-14,17-19H2,1H3,(H,34,40)/t25-/m0/s1
• InChIKey: URXGJCFWTFMOSM-VWLOTQADSA-N
• XLogP: 4.21
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[6-[[2-fluoro-4-(methylcarbamoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate?

The IUPAC name of [2-[[4-[6-[[2-fluoro-4-(methylcarbamoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate (CID 176862508) is [2-[[4-[6-[[2-fluoro-4-(methylcarbamoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate.

What is the SMILES notation for [2-[[4-[6-[[2-fluoro-4-(methylcarbamoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate?

The canonical SMILES for [2-[[4-[6-[[2-fluoro-4-(methylcarbamoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate is CNC(=O)c1ccc(COc2cccc(C3CCN(Cc4nc5ccc(OC=O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.

What is the InChIKey of [2-[[4-[6-[[2-fluoro-4-(methylcarbamoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate?

The InChIKey is URXGJCFWTFMOSM-VWLOTQADSA-N. The full InChI is InChI=1S/C32H34FN5O5/c1-34-32(40)22-5-6-23(26(33)15-22)19-42-31-4-2-3-27(36-31)21-9-12-37(13-10-21)18-30-35-28-8-7-24(43-20-39)16-29(28)38(30)17-25-11-14-41-25/h2-8,15-16,20-21,25H,9-14,17-19H2,1H3,(H,34,40)/t25-/m0/s1.

What are the key properties of [2-[[4-[6-[[2-fluoro-4-(methylcarbamoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate?

[2-[[4-[6-[[2-fluoro-4-(methylcarbamoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate has a molecular weight of 587.65 g/mol, XLogP of 4.21, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[6-[[2-fluoro-4-(methylcarbamoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate is sourced from PubChem (CID 176862508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).