2-[7-(3-cyanophenyl)-2-cyclopropyl-4-oxofuro[2,3-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylacetamide

C26H18F2N4O5 — CID 166505698

About 2-[7-(3-cyanophenyl)-2-cyclopropyl-4-oxofuro[2,3-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylacetamide

2-[7-(3-cyanophenyl)-2-cyclopropyl-4-oxofuro[2,3-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylacetamide (PubChem CID 166505698) has the molecular formula C26H18F2N4O5 and a molecular weight of 504.45 g/mol. Its IUPAC name is 2-[7-(3-cyanophenyl)-2-cyclopropyl-4-oxofuro[2,3-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[7-(3-cyanophenyl)-2-cyclopropyl-4-oxofuro[2,3-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylacetamide
• PubChem CID: 166505698
• Molecular Formula: C26H18F2N4O5
• Molecular Weight: 504.45 g/mol
• Exact Mass: 504.12
• IUPAC Name: 2-[7-(3-cyanophenyl)-2-cyclopropyl-4-oxofuro[2,3-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylacetamide
• SMILES: CN(C(=O)Cn1nc(-c2cccc(C#N)c2)c2oc(C3CC3)cc2c1=O)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C26H18F2N4O5/c1-31(17-7-8-19-21(10-17)37-26(27,28)36-19)22(33)13-32-25(34)18-11-20(15-5-6-15)35-24(18)23(30-32)16-4-2-3-14(9-16)12-29/h2-4,7-11,15H,5-6,13H2,1H3
• InChIKey: PEORFWDYAVIQMX-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 110.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.45
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-cyanophenyl)-2-cyclopropyl-4-oxofuro[2,3-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylacetamide?

The IUPAC name of 2-[7-(3-cyanophenyl)-2-cyclopropyl-4-oxofuro[2,3-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylacetamide (CID 166505698) is 2-[7-(3-cyanophenyl)-2-cyclopropyl-4-oxofuro[2,3-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylacetamide.

What is the SMILES notation for 2-[7-(3-cyanophenyl)-2-cyclopropyl-4-oxofuro[2,3-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylacetamide?

The canonical SMILES for 2-[7-(3-cyanophenyl)-2-cyclopropyl-4-oxofuro[2,3-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylacetamide is CN(C(=O)Cn1nc(-c2cccc(C#N)c2)c2oc(C3CC3)cc2c1=O)c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of 2-[7-(3-cyanophenyl)-2-cyclopropyl-4-oxofuro[2,3-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylacetamide?

The InChIKey is PEORFWDYAVIQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N4O5/c1-31(17-7-8-19-21(10-17)37-26(27,28)36-19)22(33)13-32-25(34)18-11-20(15-5-6-15)35-24(18)23(30-32)16-4-2-3-14(9-16)12-29/h2-4,7-11,15H,5-6,13H2,1H3.

What are the key properties of 2-[7-(3-cyanophenyl)-2-cyclopropyl-4-oxofuro[2,3-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylacetamide?

2-[7-(3-cyanophenyl)-2-cyclopropyl-4-oxofuro[2,3-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylacetamide has a molecular weight of 504.45 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(3-cyanophenyl)-2-cyclopropyl-4-oxofuro[2,3-d]pyridazin-5-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylacetamide is sourced from PubChem (CID 166505698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).