[1-[2-[[6-fluoro-5-(6-methyl-1-benzofuran-2-yl)-2-pyridinyl]-methylamino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate

C35H43FN5O14P — CID 159163464

About [1-[2-[[6-fluoro-5-(6-methyl-1-benzofuran-2-yl)-2-pyridinyl]-methylamino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate

[1-[2-[[6-fluoro-5-(6-methyl-1-benzofuran-2-yl)-2-pyridinyl]-methylamino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate (PubChem CID 159163464) has the molecular formula C35H43FN5O14P and a molecular weight of 807.72 g/mol. Its IUPAC name is [1-[2-[[6-fluoro-5-(6-methyl-1-benzofuran-2-yl)-2-pyridinyl]-methylamino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate.

Molecular Properties

• Compound Name: [1-[2-[[6-fluoro-5-(6-methyl-1-benzofuran-2-yl)-2-pyridinyl]-methylamino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate
• PubChem CID: 159163464
• Molecular Formula: C35H43FN5O14P
• Molecular Weight: 807.72 g/mol
• Exact Mass: 807.25
• IUPAC Name: [1-[2-[[6-fluoro-5-(6-methyl-1-benzofuran-2-yl)-2-pyridinyl]-methylamino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate
• SMILES: Cc1ccc2cc(-c3ccc(N(C)CCn4cc(COC(=O)CCCOCCOC(=O)CCCOP(=O)(O)OCC(COC=O)OC=O)nn4)nc3F)oc2c1
• InChI: InChI=1S/C35H43FN5O14P/c1-25-7-8-26-18-31(55-30(26)17-25)29-9-10-32(37-35(29)36)40(2)11-12-41-19-27(38-39-41)20-51-34(45)5-3-13-48-15-16-50-33(44)6-4-14-53-56(46,47)54-22-28(52-24-43)21-49-23-42/h7-10,17-19,23-24,28H,3-6,11-16,20-22H2,1-2H3,(H,46,47)
• InChIKey: AZAWIRBGDYADPS-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 230.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.72
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[6-fluoro-5-(6-methyl-1-benzofuran-2-yl)-2-pyridinyl]-methylamino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate?

The IUPAC name of [1-[2-[[6-fluoro-5-(6-methyl-1-benzofuran-2-yl)-2-pyridinyl]-methylamino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate (CID 159163464) is [1-[2-[[6-fluoro-5-(6-methyl-1-benzofuran-2-yl)-2-pyridinyl]-methylamino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate.

What is the SMILES notation for [1-[2-[[6-fluoro-5-(6-methyl-1-benzofuran-2-yl)-2-pyridinyl]-methylamino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate?

The canonical SMILES for [1-[2-[[6-fluoro-5-(6-methyl-1-benzofuran-2-yl)-2-pyridinyl]-methylamino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate is Cc1ccc2cc(-c3ccc(N(C)CCn4cc(COC(=O)CCCOCCOC(=O)CCCOP(=O)(O)OCC(COC=O)OC=O)nn4)nc3F)oc2c1.

What is the InChIKey of [1-[2-[[6-fluoro-5-(6-methyl-1-benzofuran-2-yl)-2-pyridinyl]-methylamino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate?

The InChIKey is AZAWIRBGDYADPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN5O14P/c1-25-7-8-26-18-31(55-30(26)17-25)29-9-10-32(37-35(29)36)40(2)11-12-41-19-27(38-39-41)20-51-34(45)5-3-13-48-15-16-50-33(44)6-4-14-53-56(46,47)54-22-28(52-24-43)21-49-23-42/h7-10,17-19,23-24,28H,3-6,11-16,20-22H2,1-2H3,(H,46,47).

What are the key properties of [1-[2-[[6-fluoro-5-(6-methyl-1-benzofuran-2-yl)-2-pyridinyl]-methylamino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate?

[1-[2-[[6-fluoro-5-(6-methyl-1-benzofuran-2-yl)-2-pyridinyl]-methylamino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate has a molecular weight of 807.72 g/mol, XLogP of 3.68, 27 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[6-fluoro-5-(6-methyl-1-benzofuran-2-yl)-2-pyridinyl]-methylamino]ethyl]triazol-4-yl]methyl 4-[2-[4-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxybutanoyloxy]ethoxy]butanoate is sourced from PubChem (CID 159163464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).