[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-(3-cyano-5-fluorophenyl)ethoxy]docosyl hydrogen phosphite

C42H65FN5O6P — CID 167477783

About [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-(3-cyano-5-fluorophenyl)ethoxy]docosyl hydrogen phosphite

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-(3-cyano-5-fluorophenyl)ethoxy]docosyl hydrogen phosphite (PubChem CID 167477783) has the molecular formula C42H65FN5O6P and a molecular weight of 785.98 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-(3-cyano-5-fluorophenyl)ethoxy]docosyl hydrogen phosphite.

Molecular Properties

• Compound Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-(3-cyano-5-fluorophenyl)ethoxy]docosyl hydrogen phosphite
• PubChem CID: 167477783
• Molecular Formula: C42H65FN5O6P
• Molecular Weight: 785.98 g/mol
• Exact Mass: 785.47
• IUPAC Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-(3-cyano-5-fluorophenyl)ethoxy]docosyl hydrogen phosphite
• SMILES: CCCCCCCCCCCCCCCCCCCCC(COP(O)OCC1OC(c2ccc3c(N)ncnn23)CC1O)OCCc1cc(F)cc(C#N)c1
• InChI: InChI=1S/C42H65FN5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-36(51-24-23-33-25-34(29-44)27-35(43)26-33)30-52-55(50)53-31-41-39(49)28-40(54-41)37-21-22-38-42(45)46-32-47-48(37)38/h21-22,25-27,32,36,39-41,49-50H,2-20,23-24,28,30-31H2,1H3,(H2,45,46,47)
• InChIKey: ZPZPXFGIVPPYSP-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 157.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.98
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-(3-cyano-5-fluorophenyl)ethoxy]docosyl hydrogen phosphite?

The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-(3-cyano-5-fluorophenyl)ethoxy]docosyl hydrogen phosphite (CID 167477783) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-(3-cyano-5-fluorophenyl)ethoxy]docosyl hydrogen phosphite.

What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-(3-cyano-5-fluorophenyl)ethoxy]docosyl hydrogen phosphite?

The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-(3-cyano-5-fluorophenyl)ethoxy]docosyl hydrogen phosphite is CCCCCCCCCCCCCCCCCCCCC(COP(O)OCC1OC(c2ccc3c(N)ncnn23)CC1O)OCCc1cc(F)cc(C#N)c1.

What is the InChIKey of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-(3-cyano-5-fluorophenyl)ethoxy]docosyl hydrogen phosphite?

The InChIKey is ZPZPXFGIVPPYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H65FN5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-36(51-24-23-33-25-34(29-44)27-35(43)26-33)30-52-55(50)53-31-41-39(49)28-40(54-41)37-21-22-38-42(45)46-32-47-48(37)38/h21-22,25-27,32,36,39-41,49-50H,2-20,23-24,28,30-31H2,1H3,(H2,45,46,47).

What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-(3-cyano-5-fluorophenyl)ethoxy]docosyl hydrogen phosphite?

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-(3-cyano-5-fluorophenyl)ethoxy]docosyl hydrogen phosphite has a molecular weight of 785.98 g/mol, XLogP of 9.83, 30 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-(3-cyano-5-fluorophenyl)ethoxy]docosyl hydrogen phosphite is sourced from PubChem (CID 167477783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).