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

C25H19F2N7O4 — CID 166505619

About N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-(3-methylbenzimidazol-5-yl)-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-methylbenzimidazol-5-yl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide (PubChem CID 166505619) has the molecular formula C25H19F2N7O4 and a molecular weight of 519.47 g/mol. Its IUPAC name is N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-(3-methylbenzimidazol-5-yl)-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-methylbenzimidazol-5-yl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
• PubChem CID: 166505619
• Molecular Formula: C25H19F2N7O4
• Molecular Weight: 519.47 g/mol
• Exact Mass: 519.15
• IUPAC Name: N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-(3-methylbenzimidazol-5-yl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide
• SMILES: Cn1cnc2ccc(-c3nn(CC(=O)N(c4ccc5c(c4)OC(F)(F)O5)C4CC4)c(=O)c4[nH]cnc34)cc21
• InChI: InChI=1S/C25H19F2N7O4/c1-32-12-30-16-6-2-13(8-17(16)32)21-22-23(29-11-28-22)24(36)33(31-21)10-20(35)34(14-3-4-14)15-5-7-18-19(9-15)38-25(26,27)37-18/h2,5-9,11-12,14H,3-4,10H2,1H3,(H,28,29)
• InChIKey: VHZMHVKJPMTEIP-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 120.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	3.19
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-methylbenzimidazol-5-yl)-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-methylbenzimidazol-5-yl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide (CID 166505619) is N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-(3-methylbenzimidazol-5-yl)-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-methylbenzimidazol-5-yl)-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-methylbenzimidazol-5-yl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide is Cn1cnc2ccc(-c3nn(CC(=O)N(c4ccc5c(c4)OC(F)(F)O5)C4CC4)c(=O)c4[nH]cnc34)cc21.

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

The InChIKey is VHZMHVKJPMTEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N7O4/c1-32-12-30-16-6-2-13(8-17(16)32)21-22-23(29-11-28-22)24(36)33(31-21)10-20(35)34(14-3-4-14)15-5-7-18-19(9-15)38-25(26,27)37-18/h2,5-9,11-12,14H,3-4,10H2,1H3,(H,28,29).

What are the key properties of N-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[7-(3-methylbenzimidazol-5-yl)-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-methylbenzimidazol-5-yl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide has a molecular weight of 519.47 g/mol, XLogP of 3.19, 5 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-methylbenzimidazol-5-yl)-4-oxo-3H-imidazo[4,5-d]pyridazin-5-yl]acetamide is sourced from PubChem (CID 166505619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).