2-[7-(4-chloro-3-methoxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide

C24H18ClF2N5O5 — CID 166505421

About 2-[7-(4-chloro-3-methoxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide

2-[7-(4-chloro-3-methoxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 166505421) has the molecular formula C24H18ClF2N5O5 and a molecular weight of 529.89 g/mol. Its IUPAC name is 2-[7-(4-chloro-3-methoxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[7-(4-chloro-3-methoxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
• PubChem CID: 166505421
• Molecular Formula: C24H18ClF2N5O5
• Molecular Weight: 529.89 g/mol
• Exact Mass: 529.10
• IUPAC Name: 2-[7-(4-chloro-3-methoxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
• SMILES: COc1cc(-c2nn(CC(=O)N(c3ccc4c(c3)OC(F)(F)O4)C3CC3)c(=O)c3[nH]cnc23)ccc1Cl
• InChI: InChI=1S/C24H18ClF2N5O5/c1-35-17-8-12(2-6-15(17)25)20-21-22(29-11-28-21)23(34)31(30-20)10-19(33)32(13-3-4-13)14-5-7-16-18(9-14)37-24(26,27)36-16/h2,5-9,11,13H,3-4,10H2,1H3,(H,28,29)
• InChIKey: ZPRSYGFEVFZVQX-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 111.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.89
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chloro-3-methoxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?

The IUPAC name of 2-[7-(4-chloro-3-methoxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (CID 166505421) is 2-[7-(4-chloro-3-methoxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide.

What is the SMILES notation for 2-[7-(4-chloro-3-methoxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?

The canonical SMILES for 2-[7-(4-chloro-3-methoxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide is COc1cc(-c2nn(CC(=O)N(c3ccc4c(c3)OC(F)(F)O4)C3CC3)c(=O)c3[nH]cnc23)ccc1Cl.

What is the InChIKey of 2-[7-(4-chloro-3-methoxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?

The InChIKey is ZPRSYGFEVFZVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF2N5O5/c1-35-17-8-12(2-6-15(17)25)20-21-22(29-11-28-21)23(34)31(30-20)10-19(33)32(13-3-4-13)14-5-7-16-18(9-14)37-24(26,27)36-16/h2,5-9,11,13H,3-4,10H2,1H3,(H,28,29).

What are the key properties of 2-[7-(4-chloro-3-methoxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?

2-[7-(4-chloro-3-methoxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 529.89 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-chloro-3-methoxyphenyl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 166505421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).