[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphate;formonitrile

C38H56FN6O8P — CID 167477777

About [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphate;formonitrile

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphate;formonitrile (PubChem CID 167477777) has the molecular formula C38H56FN6O8P and a molecular weight of 774.87 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphate;formonitrile.

Molecular Properties

• Compound Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphate;formonitrile
• PubChem CID: 167477777
• Molecular Formula: C38H56FN6O8P
• Molecular Weight: 774.87 g/mol
• Exact Mass: 774.39
• IUPAC Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphate;formonitrile
• SMILES: C#N.CCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC1OC(c2ccc3c(N)ncnn23)CC1O)OCc1cc(F)cc(C#N)c1
• InChI: InChI=1S/C37H55FN5O8P.CHN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-47-24-31(48-23-29-18-28(22-39)19-30(38)20-29)25-49-52(45,46)50-26-36-34(44)21-35(51-36)32-15-16-33-37(40)41-27-42-43(32)33;1-2/h15-16,18-20,27,31,34-36,44H,2-14,17,21,23-26H2,1H3,(H,45,46)(H2,40,41,42);1H
• InChIKey: YZFDKGIWSMLWBP-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 207.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.87
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphate;formonitrile?

The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphate;formonitrile (CID 167477777) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphate;formonitrile.

What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphate;formonitrile?

The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphate;formonitrile is C#N.CCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC1OC(c2ccc3c(N)ncnn23)CC1O)OCc1cc(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-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphate;formonitrile?

The InChIKey is YZFDKGIWSMLWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55FN5O8P.CHN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-47-24-31(48-23-29-18-28(22-39)19-30(38)20-29)25-49-52(45,46)50-26-36-34(44)21-35(51-36)32-15-16-33-37(40)41-27-42-43(32)33;1-2/h15-16,18-20,27,31,34-36,44H,2-14,17,21,23-26H2,1H3,(H,45,46)(H2,40,41,42);1H.

What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphate;formonitrile?

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphate;formonitrile has a molecular weight of 774.87 g/mol, XLogP of 7.48, 26 rotatable bonds, 3 hydrogen bond donors, and 13 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-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphate;formonitrile is sourced from PubChem (CID 167477777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).