[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl]phosphonamidous acid;ethane

C41H66FN6O5P — CID 167477872

About [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl]phosphonamidous acid;ethane

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl]phosphonamidous acid;ethane (PubChem CID 167477872) has the molecular formula C41H66FN6O5P and a molecular weight of 772.99 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl]phosphonamidous acid;ethane.

Molecular Properties

• Compound Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl]phosphonamidous acid;ethane
• PubChem CID: 167477872
• Molecular Formula: C41H66FN6O5P
• Molecular Weight: 772.99 g/mol
• Exact Mass: 772.48
• IUPAC Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl]phosphonamidous acid;ethane
• SMILES: CC.CCCCCCCCCCCCCCCCCOCC(CNP(O)OCC1CCC(c2ccc3c(N)ncnn23)O1)OCc1cc(F)cc(C#N)c1
• InChI: InChI=1S/C39H60FN6O5P.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-48-28-35(49-27-32-22-31(25-41)23-33(40)24-32)26-45-52(47)50-29-34-17-20-38(51-34)36-18-19-37-39(42)43-30-44-46(36)37;1-2/h18-19,22-24,30,34-35,38,45,47H,2-17,20-21,26-29H2,1H3,(H2,42,43,44);1-2H3
• InChIKey: BVEJKCIPSSLMOT-UHFFFAOYSA-N
• XLogP: 9.87
• TPSA: 149.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.99
LogP ≤ 5	9.87
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)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl]phosphonamidous acid;ethane?

The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl]phosphonamidous acid;ethane (CID 167477872) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl]phosphonamidous acid;ethane.

What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl]phosphonamidous acid;ethane?

The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl]phosphonamidous acid;ethane is CC.CCCCCCCCCCCCCCCCCOCC(CNP(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]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl]phosphonamidous acid;ethane?

The InChIKey is BVEJKCIPSSLMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60FN6O5P.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-48-28-35(49-27-32-22-31(25-41)23-33(40)24-32)26-45-52(47)50-29-34-17-20-38(51-34)36-18-19-37-39(42)43-30-44-46(36)37;1-2/h18-19,22-24,30,34-35,38,45,47H,2-17,20-21,26-29H2,1H3,(H2,42,43,44);1-2H3.

What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl]phosphonamidous acid;ethane?

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl]phosphonamidous acid;ethane has a molecular weight of 772.99 g/mol, XLogP of 9.87, 28 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)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl]phosphonamidous acid;ethane is sourced from PubChem (CID 167477872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).