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

C26H22ClF2N5O6 — CID 166505809

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

2-[7-[3-chloro-5-(2-methoxyethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 166505809) has the molecular formula C26H22ClF2N5O6 and a molecular weight of 573.94 g/mol. Its IUPAC name is 2-[7-[3-chloro-5-(2-methoxyethoxy)phenyl]-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-[3-chloro-5-(2-methoxyethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
• PubChem CID: 166505809
• Molecular Formula: C26H22ClF2N5O6
• Molecular Weight: 573.94 g/mol
• Exact Mass: 573.12
• IUPAC Name: 2-[7-[3-chloro-5-(2-methoxyethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
• SMILES: COCCOc1cc(Cl)cc(-c2nn(CC(=O)N(c3ccc4c(c3)OC(F)(F)O4)C3CC3)c(=O)c3[nH]cnc23)c1
• InChI: InChI=1S/C26H22ClF2N5O6/c1-37-6-7-38-18-9-14(8-15(27)10-18)22-23-24(31-13-30-23)25(36)33(32-22)12-21(35)34(16-2-3-16)17-4-5-19-20(11-17)40-26(28,29)39-19/h4-5,8-11,13,16H,2-3,6-7,12H2,1H3,(H,30,31)
• InChIKey: QUXXIHSPRSFYNI-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 120.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.94
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-chloro-5-(2-methoxyethoxy)phenyl]-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-[3-chloro-5-(2-methoxyethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (CID 166505809) is 2-[7-[3-chloro-5-(2-methoxyethoxy)phenyl]-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-[3-chloro-5-(2-methoxyethoxy)phenyl]-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-[3-chloro-5-(2-methoxyethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]-N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide is COCCOc1cc(Cl)cc(-c2nn(CC(=O)N(c3ccc4c(c3)OC(F)(F)O4)C3CC3)c(=O)c3[nH]cnc23)c1.

What is the InChIKey of 2-[7-[3-chloro-5-(2-methoxyethoxy)phenyl]-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 QUXXIHSPRSFYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N5O6/c1-37-6-7-38-18-9-14(8-15(27)10-18)22-23-24(31-13-30-23)25(36)33(32-22)12-21(35)34(16-2-3-16)17-4-5-19-20(11-17)40-26(28,29)39-19/h4-5,8-11,13,16H,2-3,6-7,12H2,1H3,(H,30,31).

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

2-[7-[3-chloro-5-(2-methoxyethoxy)phenyl]-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 573.94 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[3-chloro-5-(2-methoxyethoxy)phenyl]-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 166505809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).