[2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] (2-cyano-5-pyrrolo[2,1-f][1,2,4]triazin-7-yloxolan-2-yl) hydrogen phosphite

C37H51FN5O6P — CID 167478143

About [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] (2-cyano-5-pyrrolo[2,1-f][1,2,4]triazin-7-yloxolan-2-yl) hydrogen phosphite

[2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] (2-cyano-5-pyrrolo[2,1-f][1,2,4]triazin-7-yloxolan-2-yl) hydrogen phosphite (PubChem CID 167478143) has the molecular formula C37H51FN5O6P and a molecular weight of 711.82 g/mol. Its IUPAC name is [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] (2-cyano-5-pyrrolo[2,1-f][1,2,4]triazin-7-yloxolan-2-yl) hydrogen phosphite.

Molecular Properties

• Compound Name: [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] (2-cyano-5-pyrrolo[2,1-f][1,2,4]triazin-7-yloxolan-2-yl) hydrogen phosphite
• PubChem CID: 167478143
• Molecular Formula: C37H51FN5O6P
• Molecular Weight: 711.82 g/mol
• Exact Mass: 711.36
• IUPAC Name: [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] (2-cyano-5-pyrrolo[2,1-f][1,2,4]triazin-7-yloxolan-2-yl) hydrogen phosphite
• SMILES: CCCCCCCCCCCCCCCOCC(COP(O)OC1(C#N)CCC(c2ccc3cncnn23)O1)OCc1cc(F)cc(C#N)c1
• InChI: InChI=1S/C37H51FN5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-45-26-34(46-25-31-20-30(23-39)21-32(38)22-31)27-47-50(44)49-37(28-40)18-17-36(48-37)35-16-15-33-24-41-29-42-43(33)35/h15-16,20-22,24,29,34,36,44H,2-14,17-19,25-27H2,1H3
• InChIKey: NGFQPVDZJWUQJJ-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 144.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.82
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	1
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 [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] (2-cyano-5-pyrrolo[2,1-f][1,2,4]triazin-7-yloxolan-2-yl) hydrogen phosphite?

The IUPAC name of [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] (2-cyano-5-pyrrolo[2,1-f][1,2,4]triazin-7-yloxolan-2-yl) hydrogen phosphite (CID 167478143) is [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] (2-cyano-5-pyrrolo[2,1-f][1,2,4]triazin-7-yloxolan-2-yl) hydrogen phosphite.

What is the SMILES notation for [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] (2-cyano-5-pyrrolo[2,1-f][1,2,4]triazin-7-yloxolan-2-yl) hydrogen phosphite?

The canonical SMILES for [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] (2-cyano-5-pyrrolo[2,1-f][1,2,4]triazin-7-yloxolan-2-yl) hydrogen phosphite is CCCCCCCCCCCCCCCOCC(COP(O)OC1(C#N)CCC(c2ccc3cncnn23)O1)OCc1cc(F)cc(C#N)c1.

What is the InChIKey of [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] (2-cyano-5-pyrrolo[2,1-f][1,2,4]triazin-7-yloxolan-2-yl) hydrogen phosphite?

The InChIKey is NGFQPVDZJWUQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51FN5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-45-26-34(46-25-31-20-30(23-39)21-32(38)22-31)27-47-50(44)49-37(28-40)18-17-36(48-37)35-16-15-33-24-41-29-42-43(33)35/h15-16,20-22,24,29,34,36,44H,2-14,17-19,25-27H2,1H3.

What are the key properties of [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] (2-cyano-5-pyrrolo[2,1-f][1,2,4]triazin-7-yloxolan-2-yl) hydrogen phosphite?

[2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] (2-cyano-5-pyrrolo[2,1-f][1,2,4]triazin-7-yloxolan-2-yl) hydrogen phosphite has a molecular weight of 711.82 g/mol, XLogP of 8.76, 25 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] (2-cyano-5-pyrrolo[2,1-f][1,2,4]triazin-7-yloxolan-2-yl) hydrogen phosphite is sourced from PubChem (CID 167478143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).