[(2R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphite

C39H59FN5O6P — CID 167478265

About [(2R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphite

[(2R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphite (PubChem CID 167478265) has the molecular formula C39H59FN5O6P and a molecular weight of 743.90 g/mol. Its IUPAC name is [(2R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphite.

Molecular Properties

• Compound Name: [(2R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphite
• PubChem CID: 167478265
• Molecular Formula: C39H59FN5O6P
• Molecular Weight: 743.90 g/mol
• Exact Mass: 743.42
• IUPAC Name: [(2R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphite
• SMILES: CCCCCCCCCCCCCCCCCOCC(COP(O)O[C@]1(C)CCC(c2ccc3c(N)ncnn23)O1)OCc1cc(F)cc(C#N)c1
• InChI: InChI=1S/C39H59FN5O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-47-28-34(48-27-32-23-31(26-41)24-33(40)25-32)29-49-52(46)51-39(2)21-20-37(50-39)35-18-19-36-38(42)43-30-44-45(35)36/h18-19,23-25,30,34,37,46H,3-17,20-22,27-29H2,1-2H3,(H2,42,43,44)/t34?,37?,39-,52?/m1/s1
• InChIKey: YPOLNNDZKXFLIB-QFWBPWBOSA-N
• XLogP: 9.62
• TPSA: 146.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.90
LogP ≤ 5	9.62
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 [(2R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphite?

The IUPAC name of [(2R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphite (CID 167478265) is [(2R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphite.

What is the SMILES notation for [(2R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphite?

The canonical SMILES for [(2R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphite is CCCCCCCCCCCCCCCCCOCC(COP(O)O[C@]1(C)CCC(c2ccc3c(N)ncnn23)O1)OCc1cc(F)cc(C#N)c1.

What is the InChIKey of [(2R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphite?

The InChIKey is YPOLNNDZKXFLIB-QFWBPWBOSA-N. The full InChI is InChI=1S/C39H59FN5O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-47-28-34(48-27-32-23-31(26-41)24-33(40)25-32)29-49-52(46)51-39(2)21-20-37(50-39)35-18-19-36-38(42)43-30-44-45(35)36/h18-19,23-25,30,34,37,46H,3-17,20-22,27-29H2,1-2H3,(H2,42,43,44)/t34?,37?,39-,52?/m1/s1.

What are the key properties of [(2R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphite?

[(2R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphite has a molecular weight of 743.90 g/mol, XLogP of 9.62, 27 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphite is sourced from PubChem (CID 167478265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).