[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphite;ethane

C40H63FN5O6P — CID 167477584

About [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphite;ethane

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphite;ethane (PubChem CID 167477584) has the molecular formula C40H63FN5O6P and a molecular weight of 759.94 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-fluorophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphite;ethane.

Molecular Properties

• Compound Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphite;ethane
• PubChem CID: 167477584
• Molecular Formula: C40H63FN5O6P
• Molecular Weight: 759.94 g/mol
• Exact Mass: 759.45
• IUPAC Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphite;ethane
• SMILES: CC.CCCCCCCCCCCCCCCCOCC(COP(O)OCC1CCC(c2ccc3c(N)ncnn23)O1)OCc1cc(F)cc(C#N)c1
• InChI: InChI=1S/C38H57FN5O6P.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-46-26-34(47-25-31-21-30(24-40)22-32(39)23-31)28-49-51(45)48-27-33-16-19-37(50-33)35-17-18-36-38(41)42-29-43-44(35)36;1-2/h17-18,21-23,29,33-34,37,45H,2-16,19-20,25-28H2,1H3,(H2,41,42,43);1-2H3
• InChIKey: LZMLHDKGLLUZKL-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 146.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.94
LogP ≤ 5	9.90
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-fluorophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphite;ethane?

The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphite;ethane (CID 167477584) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphite;ethane.

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-fluorophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphite;ethane?

The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphite;ethane is CC.CCCCCCCCCCCCCCCCOCC(COP(O)OCC1CCC(c2ccc3c(N)ncnn23)O1)OCc1cc(F)cc(C#N)c1.

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-fluorophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphite;ethane?

The InChIKey is LZMLHDKGLLUZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57FN5O6P.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-46-26-34(47-25-31-21-30(24-40)22-32(39)23-31)28-49-51(45)48-27-33-16-19-37(50-33)35-17-18-36-38(41)42-29-43-44(35)36;1-2/h17-18,21-23,29,33-34,37,45H,2-16,19-20,25-28H2,1H3,(H2,41,42,43);1-2H3.

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-fluorophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphite;ethane?

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphite;ethane has a molecular weight of 759.94 g/mol, XLogP of 9.90, 27 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-fluorophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphite;ethane is sourced from PubChem (CID 167477584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).