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

C25H18F5N5O6 — CID 167260042

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

N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-[3-methoxy-5-(trifluoromethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide (PubChem CID 167260042) has the molecular formula C25H18F5N5O6 and a molecular weight of 579.44 g/mol. Its IUPAC name is N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-[3-methoxy-5-(trifluoromethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-[3-methoxy-5-(trifluoromethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
• PubChem CID: 167260042
• Molecular Formula: C25H18F5N5O6
• Molecular Weight: 579.44 g/mol
• Exact Mass: 579.12
• IUPAC Name: N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-[3-methoxy-5-(trifluoromethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
• SMILES: COc1cc(OC(F)(F)F)cc(-c2nn(CC(=O)N(c3ccc4c(c3)OC(F)(F)O4)C3CC3)c(=O)c3[nH]cnc23)c1
• InChI: InChI=1S/C25H18F5N5O6/c1-38-15-6-12(7-16(9-15)39-24(26,27)28)20-21-22(32-11-31-21)23(37)34(33-20)10-19(36)35(13-2-3-13)14-4-5-17-18(8-14)41-25(29,30)40-17/h4-9,11,13H,2-3,10H2,1H3,(H,31,32)
• InChIKey: PBAMKDKRRTZTMV-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 120.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.44
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-[3-methoxy-5-(trifluoromethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide (CID 167260042) is N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-[3-methoxy-5-(trifluoromethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide.

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

The canonical SMILES for N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-[3-methoxy-5-(trifluoromethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide is COc1cc(OC(F)(F)F)cc(-c2nn(CC(=O)N(c3ccc4c(c3)OC(F)(F)O4)C3CC3)c(=O)c3[nH]cnc23)c1.

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

The InChIKey is PBAMKDKRRTZTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F5N5O6/c1-38-15-6-12(7-16(9-15)39-24(26,27)28)20-21-22(32-11-31-21)23(37)34(33-20)10-19(36)35(13-2-3-13)14-4-5-17-18(8-14)41-25(29,30)40-17/h4-9,11,13H,2-3,10H2,1H3,(H,31,32).

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

N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-[3-methoxy-5-(trifluoromethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide has a molecular weight of 579.44 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-[3-methoxy-5-(trifluoromethoxy)phenyl]-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide is sourced from PubChem (CID 167260042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).