3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzamide

C31H34F2N4O6 — CID 166555943

About 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzamide

3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzamide (PubChem CID 166555943) has the molecular formula C31H34F2N4O6 and a molecular weight of 596.63 g/mol. Its IUPAC name is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 166555943
• Molecular Formula: C31H34F2N4O6
• Molecular Weight: 596.63 g/mol
• Exact Mass: 596.24
• IUPAC Name: 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzamide
• SMILES: CNCCOCCOCCNC(=O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1
• InChI: InChI=1S/C31H34F2N4O6/c1-20-6-9-26(37-29(39)30(10-11-30)23-7-8-24-25(19-23)43-31(32,33)42-24)36-27(20)21-4-3-5-22(18-21)28(38)35-13-15-41-17-16-40-14-12-34-2/h3-9,18-19,34H,10-17H2,1-2H3,(H,35,38)(H,36,37,39)
• InChIKey: PCZDYNKVNDLRBX-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 120.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.63
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzamide (CID 166555943) is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzamide.

What is the SMILES notation for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzamide?

The canonical SMILES for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzamide is CNCCOCCOCCNC(=O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1.

What is the InChIKey of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzamide?

The InChIKey is PCZDYNKVNDLRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4O6/c1-20-6-9-26(37-29(39)30(10-11-30)23-7-8-24-25(19-23)43-31(32,33)42-24)36-27(20)21-4-3-5-22(18-21)28(38)35-13-15-41-17-16-40-14-12-34-2/h3-9,18-19,34H,10-17H2,1-2H3,(H,35,38)(H,36,37,39).

What are the key properties of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzamide?

3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 596.63 g/mol, XLogP of 4.03, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 166555943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).