[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;formonitrile

C41H60F3N6O6P — CID 167477722

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;formonitrile

[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;formonitrile (PubChem CID 167477722) has the molecular formula C41H60F3N6O6P and a molecular weight of 820.93 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;formonitrile.

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;formonitrile
• PubChem CID: 167477722
• Molecular Formula: C41H60F3N6O6P
• Molecular Weight: 820.93 g/mol
• Exact Mass: 820.43
• 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;formonitrile
• SMILES: C#N.CCCCCCCCCCCCCCCCCCCC(COP(O)OCC1CCC(c2ccc3c(N)ncnn23)O1)Oc1ccc(C#N)c(OC(F)(F)F)c1
• InChI: InChI=1S/C40H59F3N5O6P.CHN/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;1-2/h20-21,23-24,26,30,33-34,37,49H,2-19,22,25,28-29H2,1H3,(H2,45,46,47);1H
• InChIKey: BVKMIAMWUCRZDM-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 170.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.93
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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;formonitrile?

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;formonitrile (CID 167477722) 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;formonitrile.

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;formonitrile?

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;formonitrile is C#N.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;formonitrile?

The InChIKey is BVKMIAMWUCRZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59F3N5O6P.CHN/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;1-2/h20-21,23-24,26,30,33-34,37,49H,2-19,22,25,28-29H2,1H3,(H2,45,46,47);1H.

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;formonitrile?

[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;formonitrile has a molecular weight of 820.93 g/mol, XLogP of 11.18, 28 rotatable bonds, 2 hydrogen bond donors, and 12 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;formonitrile is sourced from PubChem (CID 167477722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).