[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenoxy)methyl]-3-heptadecoxypropyl] hydrogen phosphite

C39H59FN5O6P — CID 167477610

About [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenoxy)methyl]-3-heptadecoxypropyl] hydrogen phosphite

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenoxy)methyl]-3-heptadecoxypropyl] hydrogen phosphite (PubChem CID 167477610) has the molecular formula C39H59FN5O6P and a molecular weight of 743.90 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenoxy)methyl]-3-heptadecoxypropyl] hydrogen phosphite.

Molecular Properties

• Compound Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenoxy)methyl]-3-heptadecoxypropyl] hydrogen phosphite
• PubChem CID: 167477610
• Molecular Formula: C39H59FN5O6P
• Molecular Weight: 743.90 g/mol
• Exact Mass: 743.42
• IUPAC Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenoxy)methyl]-3-heptadecoxypropyl] hydrogen phosphite
• SMILES: CCCCCCCCCCCCCCCCCOCC(COc1cc(F)cc(C#N)c1)COP(O)OCC1CCC(c2ccc3c(N)ncnn23)O1
• InChI: InChI=1S/C39H59FN5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-47-26-32(27-48-35-23-31(25-41)22-33(40)24-35)28-49-52(46)50-29-34-17-20-38(51-34)36-18-19-37-39(42)43-30-44-45(36)37/h18-19,22-24,30,32,34,38,46H,2-17,20-21,26-29H2,1H3,(H2,42,43,44)
• InChIKey: CEDPZCXYLRGVKM-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 146.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.90
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	2
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)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenoxy)methyl]-3-heptadecoxypropyl] hydrogen phosphite?

The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenoxy)methyl]-3-heptadecoxypropyl] hydrogen phosphite (CID 167477610) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenoxy)methyl]-3-heptadecoxypropyl] hydrogen phosphite.

What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenoxy)methyl]-3-heptadecoxypropyl] hydrogen phosphite?

The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenoxy)methyl]-3-heptadecoxypropyl] hydrogen phosphite is CCCCCCCCCCCCCCCCCOCC(COc1cc(F)cc(C#N)c1)COP(O)OCC1CCC(c2ccc3c(N)ncnn23)O1.

What is the InChIKey of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenoxy)methyl]-3-heptadecoxypropyl] hydrogen phosphite?

The InChIKey is CEDPZCXYLRGVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59FN5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-47-26-32(27-48-35-23-31(25-41)22-33(40)24-35)28-49-52(46)50-29-34-17-20-38(51-34)36-18-19-37-39(42)43-30-44-45(36)37/h18-19,22-24,30,32,34,38,46H,2-17,20-21,26-29H2,1H3,(H2,42,43,44).

What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenoxy)methyl]-3-heptadecoxypropyl] hydrogen phosphite?

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenoxy)methyl]-3-heptadecoxypropyl] hydrogen phosphite has a molecular weight of 743.90 g/mol, XLogP of 9.38, 28 rotatable bonds, 2 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)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenoxy)methyl]-3-heptadecoxypropyl] hydrogen phosphite is sourced from PubChem (CID 167477610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).