6-[[6-[1-(dimethylphosphorylmethyl)imidazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]-2-[[methyl-[[4-[3-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]imidazol-1-yl]methyl]phosphoryl]methyl]quinoxaline

C38H33F2N17O2P2 — CID 154936709

About 6-[[6-[1-(dimethylphosphorylmethyl)imidazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]-2-[[methyl-[[4-[3-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]imidazol-1-yl]methyl]phosphoryl]methyl]quinoxaline

6-[[6-[1-(dimethylphosphorylmethyl)imidazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]-2-[[methyl-[[4-[3-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]imidazol-1-yl]methyl]phosphoryl]methyl]quinoxaline (PubChem CID 154936709) has the molecular formula C38H33F2N17O2P2 and a molecular weight of 859.74 g/mol. Its IUPAC name is 6-[[6-[1-(dimethylphosphorylmethyl)imidazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]-2-[[methyl-[[4-[3-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]imidazol-1-yl]methyl]phosphoryl]methyl]quinoxaline.

Molecular Properties

• Compound Name: 6-[[6-[1-(dimethylphosphorylmethyl)imidazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]-2-[[methyl-[[4-[3-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]imidazol-1-yl]methyl]phosphoryl]methyl]quinoxaline
• PubChem CID: 154936709
• Molecular Formula: C38H33F2N17O2P2
• Molecular Weight: 859.74 g/mol
• Exact Mass: 859.24
• IUPAC Name: 6-[[6-[1-(dimethylphosphorylmethyl)imidazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]-2-[[methyl-[[4-[3-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]imidazol-1-yl]methyl]phosphoryl]methyl]quinoxaline
• SMILES: CP(C)(=O)Cn1cnc(-c2ccc3nnc(C(F)(F)c4ccc5nc(CP(C)(=O)Cn6cnc(-c7ccc8nnc(Cc9ccc%10nncn%10c9)n8n7)c6)cnc5c4)n3n2)c1
• InChI: InChI=1S/C38H33F2N17O2P2/c1-60(2,58)22-53-16-31(42-19-53)29-8-11-35-48-50-37(57(35)52-29)38(39,40)25-5-6-27-30(13-25)41-14-26(45-27)18-61(3,59)23-54-17-32(43-20-54)28-7-10-34-47-49-36(56(34)51-28)12-24-4-9-33-46-44-21-55(33)15-24/h4-11,13-17,19-21H,12,18,22-23H2,1-3H3
• InChIKey: BFTYLSJXWOAMIQ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 211.91 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.74
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[1-(dimethylphosphorylmethyl)imidazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]-2-[[methyl-[[4-[3-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]imidazol-1-yl]methyl]phosphoryl]methyl]quinoxaline?

The IUPAC name of 6-[[6-[1-(dimethylphosphorylmethyl)imidazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]-2-[[methyl-[[4-[3-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]imidazol-1-yl]methyl]phosphoryl]methyl]quinoxaline (CID 154936709) is 6-[[6-[1-(dimethylphosphorylmethyl)imidazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]-2-[[methyl-[[4-[3-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]imidazol-1-yl]methyl]phosphoryl]methyl]quinoxaline.

What is the SMILES notation for 6-[[6-[1-(dimethylphosphorylmethyl)imidazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]-2-[[methyl-[[4-[3-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]imidazol-1-yl]methyl]phosphoryl]methyl]quinoxaline?

The canonical SMILES for 6-[[6-[1-(dimethylphosphorylmethyl)imidazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]-2-[[methyl-[[4-[3-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]imidazol-1-yl]methyl]phosphoryl]methyl]quinoxaline is CP(C)(=O)Cn1cnc(-c2ccc3nnc(C(F)(F)c4ccc5nc(CP(C)(=O)Cn6cnc(-c7ccc8nnc(Cc9ccc%10nncn%10c9)n8n7)c6)cnc5c4)n3n2)c1.

What is the InChIKey of 6-[[6-[1-(dimethylphosphorylmethyl)imidazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]-2-[[methyl-[[4-[3-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]imidazol-1-yl]methyl]phosphoryl]methyl]quinoxaline?

The InChIKey is BFTYLSJXWOAMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F2N17O2P2/c1-60(2,58)22-53-16-31(42-19-53)29-8-11-35-48-50-37(57(35)52-29)38(39,40)25-5-6-27-30(13-25)41-14-26(45-27)18-61(3,59)23-54-17-32(43-20-54)28-7-10-34-47-49-36(56(34)51-28)12-24-4-9-33-46-44-21-55(33)15-24/h4-11,13-17,19-21H,12,18,22-23H2,1-3H3.

What are the key properties of 6-[[6-[1-(dimethylphosphorylmethyl)imidazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]-2-[[methyl-[[4-[3-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]imidazol-1-yl]methyl]phosphoryl]methyl]quinoxaline?

6-[[6-[1-(dimethylphosphorylmethyl)imidazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]-2-[[methyl-[[4-[3-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]imidazol-1-yl]methyl]phosphoryl]methyl]quinoxaline has a molecular weight of 859.74 g/mol, XLogP of 5.74, 12 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-[1-(dimethylphosphorylmethyl)imidazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-difluoromethyl]-2-[[methyl-[[4-[3-([1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]imidazol-1-yl]methyl]phosphoryl]methyl]quinoxaline is sourced from PubChem (CID 154936709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).