[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-[4-cyano-3-(trifluoromethoxy)phenoxy]henicosyl hydrogen phosphite

C40H59F3N5O6P — CID 167477723

About [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-[4-cyano-3-(trifluoromethoxy)phenoxy]henicosyl hydrogen phosphite

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-[4-cyano-3-(trifluoromethoxy)phenoxy]henicosyl hydrogen phosphite (PubChem CID 167477723) has the molecular formula C40H59F3N5O6P and a molecular weight of 793.91 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-[4-cyano-3-(trifluoromethoxy)phenoxy]henicosyl hydrogen phosphite.

Molecular Properties

• Compound Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-[4-cyano-3-(trifluoromethoxy)phenoxy]henicosyl hydrogen phosphite
• PubChem CID: 167477723
• Molecular Formula: C40H59F3N5O6P
• Molecular Weight: 793.91 g/mol
• Exact Mass: 793.42
• IUPAC Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-[4-cyano-3-(trifluoromethoxy)phenoxy]henicosyl hydrogen phosphite
• SMILES: CCCCCCCCCCCCCCCCCCCC(COP(O)OCC1CCC(c2ccc3c(N)ncnn23)O1)Oc1ccc(C#N)c(OC(F)(F)F)c1
• InChI: InChI=1S/C40H59F3N5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(52-32-21-20-31(27-44)38(26-32)54-40(41,42)43)28-50-55(49)51-29-34-22-25-37(53-34)35-23-24-36-39(45)46-30-47-48(35)36/h20-21,23-24,26,30,33-34,37,49H,2-19,22,25,28-29H2,1H3,(H2,45,46,47)
• InChIKey: DBURKLMVPUBWQY-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 146.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.91
LogP ≤ 5	11.04
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-[4-cyano-3-(trifluoromethoxy)phenoxy]henicosyl hydrogen phosphite?

The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-[4-cyano-3-(trifluoromethoxy)phenoxy]henicosyl hydrogen phosphite (CID 167477723) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-[4-cyano-3-(trifluoromethoxy)phenoxy]henicosyl hydrogen phosphite.

What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-[4-cyano-3-(trifluoromethoxy)phenoxy]henicosyl hydrogen phosphite?

The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-[4-cyano-3-(trifluoromethoxy)phenoxy]henicosyl hydrogen phosphite is CCCCCCCCCCCCCCCCCCCC(COP(O)OCC1CCC(c2ccc3c(N)ncnn23)O1)Oc1ccc(C#N)c(OC(F)(F)F)c1.

What is the InChIKey of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-[4-cyano-3-(trifluoromethoxy)phenoxy]henicosyl hydrogen phosphite?

The InChIKey is DBURKLMVPUBWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59F3N5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(52-32-21-20-31(27-44)38(26-32)54-40(41,42)43)28-50-55(49)51-29-34-22-25-37(53-34)35-23-24-36-39(45)46-30-47-48(35)36/h20-21,23-24,26,30,33-34,37,49H,2-19,22,25,28-29H2,1H3,(H2,45,46,47).

What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-[4-cyano-3-(trifluoromethoxy)phenoxy]henicosyl hydrogen phosphite?

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-[4-cyano-3-(trifluoromethoxy)phenoxy]henicosyl hydrogen phosphite has a molecular weight of 793.91 g/mol, XLogP of 11.04, 28 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-[4-cyano-3-(trifluoromethoxy)phenoxy]henicosyl hydrogen phosphite is sourced from PubChem (CID 167477723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).