2-[[[4-[3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]imidazol-1-yl]methyl-methoxyphosphoryl]methyl]-6-[[6-[1-[[methoxy(methyl)phosphoryl]methyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline

C38H33F2N17O4P2 — CID 154936714

About 2-[[[4-[3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]imidazol-1-yl]methyl-methoxyphosphoryl]methyl]-6-[[6-[1-[[methoxy(methyl)phosphoryl]methyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline

2-[[[4-[3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]imidazol-1-yl]methyl-methoxyphosphoryl]methyl]-6-[[6-[1-[[methoxy(methyl)phosphoryl]methyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline (PubChem CID 154936714) has the molecular formula C38H33F2N17O4P2 and a molecular weight of 891.74 g/mol. Its IUPAC name is 2-[[[4-[3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]imidazol-1-yl]methyl-methoxyphosphoryl]methyl]-6-[[6-[1-[[methoxy(methyl)phosphoryl]methyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline.

Molecular Properties

• Compound Name: 2-[[[4-[3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]imidazol-1-yl]methyl-methoxyphosphoryl]methyl]-6-[[6-[1-[[methoxy(methyl)phosphoryl]methyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
• PubChem CID: 154936714
• Molecular Formula: C38H33F2N17O4P2
• Molecular Weight: 891.74 g/mol
• Exact Mass: 891.23
• IUPAC Name: 2-[[[4-[3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]imidazol-1-yl]methyl-methoxyphosphoryl]methyl]-6-[[6-[1-[[methoxy(methyl)phosphoryl]methyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
• SMILES: COP(C)(=O)Cn1cnc(-c2cnc3nnc(Cc4ccc5nc(CP(=O)(Cn6cnc(-c7cnc8nnc(C(F)(F)c9ccc%10nccn%10c9)n8n7)c6)OC)ccc5c4)n3n2)c1
• InChI: InChI=1S/C38H33F2N17O4P2/c1-60-62(3,58)22-53-17-31(44-20-53)29-14-42-36-49-47-34(56(36)51-29)13-24-4-8-28-25(12-24)5-7-27(46-28)19-63(59,61-2)23-54-18-32(45-21-54)30-15-43-37-50-48-35(57(37)52-30)38(39,40)26-6-9-33-41-10-11-55(33)16-26/h4-12,14-18,20-21H,13,19,22-23H2,1-3H3
• InChIKey: DLJUQFZSZUKWLB-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 230.37 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.74
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]imidazol-1-yl]methyl-methoxyphosphoryl]methyl]-6-[[6-[1-[[methoxy(methyl)phosphoryl]methyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?

The IUPAC name of 2-[[[4-[3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]imidazol-1-yl]methyl-methoxyphosphoryl]methyl]-6-[[6-[1-[[methoxy(methyl)phosphoryl]methyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline (CID 154936714) is 2-[[[4-[3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]imidazol-1-yl]methyl-methoxyphosphoryl]methyl]-6-[[6-[1-[[methoxy(methyl)phosphoryl]methyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline.

What is the SMILES notation for 2-[[[4-[3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]imidazol-1-yl]methyl-methoxyphosphoryl]methyl]-6-[[6-[1-[[methoxy(methyl)phosphoryl]methyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?

The canonical SMILES for 2-[[[4-[3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]imidazol-1-yl]methyl-methoxyphosphoryl]methyl]-6-[[6-[1-[[methoxy(methyl)phosphoryl]methyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline is COP(C)(=O)Cn1cnc(-c2cnc3nnc(Cc4ccc5nc(CP(=O)(Cn6cnc(-c7cnc8nnc(C(F)(F)c9ccc%10nccn%10c9)n8n7)c6)OC)ccc5c4)n3n2)c1.

What is the InChIKey of 2-[[[4-[3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]imidazol-1-yl]methyl-methoxyphosphoryl]methyl]-6-[[6-[1-[[methoxy(methyl)phosphoryl]methyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?

The InChIKey is DLJUQFZSZUKWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F2N17O4P2/c1-60-62(3,58)22-53-17-31(44-20-53)29-14-42-36-49-47-34(56(36)51-29)13-24-4-8-28-25(12-24)5-7-27(46-28)19-63(59,61-2)23-54-18-32(45-21-54)30-15-43-37-50-48-35(57(37)52-30)38(39,40)26-6-9-33-41-10-11-55(33)16-26/h4-12,14-18,20-21H,13,19,22-23H2,1-3H3.

What are the key properties of 2-[[[4-[3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]imidazol-1-yl]methyl-methoxyphosphoryl]methyl]-6-[[6-[1-[[methoxy(methyl)phosphoryl]methyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline?

2-[[[4-[3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]imidazol-1-yl]methyl-methoxyphosphoryl]methyl]-6-[[6-[1-[[methoxy(methyl)phosphoryl]methyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline has a molecular weight of 891.74 g/mol, XLogP of 5.60, 14 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[4-[3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]imidazol-1-yl]methyl-methoxyphosphoryl]methyl]-6-[[6-[1-[[methoxy(methyl)phosphoryl]methyl]imidazol-4-yl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline is sourced from PubChem (CID 154936714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).