2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde

C32H24ClF2N3O4 — CID 156813714

About 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde

2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde (PubChem CID 156813714) has the molecular formula C32H24ClF2N3O4 and a molecular weight of 588.01 g/mol. Its IUPAC name is 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde
• PubChem CID: 156813714
• Molecular Formula: C32H24ClF2N3O4
• Molecular Weight: 588.01 g/mol
• Exact Mass: 587.14
• IUPAC Name: 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde
• SMILES: CC1(c2ccc(Cl)cn2)Oc2cccc(-c3cc(F)c(Cc4nc5ccc(C=O)cc5n4CC4CCO4)cc3F)c2O1
• InChI: InChI=1S/C32H24ClF2N3O4/c1-32(29-8-6-20(33)15-36-29)41-28-4-2-3-22(31(28)42-32)23-14-24(34)19(12-25(23)35)13-30-37-26-7-5-18(17-39)11-27(26)38(30)16-21-9-10-40-21/h2-8,11-12,14-15,17,21H,9-10,13,16H2,1H3
• InChIKey: YRQJMMVDFBAMNH-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 75.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.01
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde?

The IUPAC name of 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde (CID 156813714) is 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde.

What is the SMILES notation for 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde?

The canonical SMILES for 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde is CC1(c2ccc(Cl)cn2)Oc2cccc(-c3cc(F)c(Cc4nc5ccc(C=O)cc5n4CC4CCO4)cc3F)c2O1.

What is the InChIKey of 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde?

The InChIKey is YRQJMMVDFBAMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClF2N3O4/c1-32(29-8-6-20(33)15-36-29)41-28-4-2-3-22(31(28)42-32)23-14-24(34)19(12-25(23)35)13-30-37-26-7-5-18(17-39)11-27(26)38(30)16-21-9-10-40-21/h2-8,11-12,14-15,17,21H,9-10,13,16H2,1H3.

What are the key properties of 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde?

2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde has a molecular weight of 588.01 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde is sourced from PubChem (CID 156813714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).