[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl]-N-methylphosphonamidic acid;formonitrile

About [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl]-N-methylphosphonamidic acid;formonitrile

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl]-N-methylphosphonamidic acid;formonitrile (PubChem CID 167478013) has the molecular formula C42H65FN7O6P and a molecular weight of 814.00 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl]-N-methylphosphonamidic acid;formonitrile.

Molecular Properties

Compound Name	[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl]-N-methylphosphonamidic acid;formonitrile
PubChem CID	167478013
Molecular Formula	C42H65FN7O6P
Molecular Weight	814.00 g/mol
Exact Mass	813.47
IUPAC Name	[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl]-N-methylphosphonamidic acid;formonitrile
SMILES	C#N.CCCCCCCCCCCCCCCCCCOCC(CN(C)P(=O)(O)OCC1CCC(c2ccc3c(N)ncnn23)O1)OCc1cc(F)cc(C#N)c1
InChI	InChI=1S/C41H64FN6O6P.CHN/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-51-30-37(52-29-34-24-33(27-43)25-35(42)26-34)28-47(2)55(49,50)53-31-36-19-22-40(54-36)38-20-21-39-41(44)45-32-46-48(38)39;1-2/h20-21,24-26,32,36-37,40H,3-19,22-23,28-31H2,1-2H3,(H,49,50)(H2,44,45,46);1H
InChIKey	DOUIWRMXSTVMRQ-UHFFFAOYSA-N
XLogP	9.59
TPSA	181.25 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	29
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.00
LogP ≤ 5	9.59
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl]-N-methylphosphonamidic acid;formonitrile?

The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl]-N-methylphosphonamidic acid;formonitrile (CID 167478013) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl]-N-methylphosphonamidic acid;formonitrile.

What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl]-N-methylphosphonamidic acid;formonitrile?

The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl]-N-methylphosphonamidic acid;formonitrile is C#N.CCCCCCCCCCCCCCCCCCOCC(CN(C)P(=O)(O)OCC1CCC(c2ccc3c(N)ncnn23)O1)OCc1cc(F)cc(C#N)c1.

What is the InChIKey of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl]-N-methylphosphonamidic acid;formonitrile?

The InChIKey is DOUIWRMXSTVMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64FN6O6P.CHN/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-51-30-37(52-29-34-24-33(27-43)25-35(42)26-34)28-47(2)55(49,50)53-31-36-19-22-40(54-36)38-20-21-39-41(44)45-32-46-48(38)39;1-2/h20-21,24-26,32,36-37,40H,3-19,22-23,28-31H2,1-2H3,(H,49,50)(H2,44,45,46);1H.

What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl]-N-methylphosphonamidic acid;formonitrile?

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl]-N-methylphosphonamidic acid;formonitrile has a molecular weight of 814.00 g/mol, XLogP of 9.59, 29 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]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl]-N-methylphosphonamidic acid;formonitrile is sourced from PubChem (CID 167478013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).