1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide

C24H23F2N3O3 — CID 143872769

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 143872769) has the molecular formula C24H23F2N3O3 and a molecular weight of 439.46 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
• PubChem CID: 143872769
• Molecular Formula: C24H23F2N3O3
• Molecular Weight: 439.46 g/mol
• Exact Mass: 439.17
• IUPAC Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
• SMILES: C=C/C=C(\C=C)CNc1nc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)ccc1C
• InChI: InChI=1S/C24H23F2N3O3/c1-4-6-16(5-2)14-27-21-15(3)7-10-20(28-21)29-22(30)23(11-12-23)17-8-9-18-19(13-17)32-24(25,26)31-18/h4-10,13H,1-2,11-12,14H2,3H3,(H2,27,28,29,30)/b16-6+
• InChIKey: MGSSYNBALSFXGY-OMCISZLKSA-N
• XLogP: 5.09
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.46
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide (CID 143872769) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide is C=C/C=C(\C=C)CNc1nc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)ccc1C.

What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?

The InChIKey is MGSSYNBALSFXGY-OMCISZLKSA-N. The full InChI is InChI=1S/C24H23F2N3O3/c1-4-6-16(5-2)14-27-21-15(3)7-10-20(28-21)29-22(30)23(11-12-23)17-8-9-18-19(13-17)32-24(25,26)31-18/h4-10,13H,1-2,11-12,14H2,3H3,(H2,27,28,29,30)/b16-6+.

What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 439.46 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 143872769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).