[5-[[4-(N-benzoylcarbamimidoyl)anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-(methoxymethoxy)-2,2-dimethylpropanoate

C38H41FN8O9 — CID 152767344

About [5-[[4-(N-benzoylcarbamimidoyl)anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-(methoxymethoxy)-2,2-dimethylpropanoate

[5-[[4-(N-benzoylcarbamimidoyl)anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-(methoxymethoxy)-2,2-dimethylpropanoate (PubChem CID 152767344) has the molecular formula C38H41FN8O9 and a molecular weight of 772.79 g/mol. Its IUPAC name is [5-[[4-(N-benzoylcarbamimidoyl)anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-(methoxymethoxy)-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [5-[[4-(N-benzoylcarbamimidoyl)anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-(methoxymethoxy)-2,2-dimethylpropanoate
• PubChem CID: 152767344
• Molecular Formula: C38H41FN8O9
• Molecular Weight: 772.79 g/mol
• Exact Mass: 772.30
• IUPAC Name: [5-[[4-(N-benzoylcarbamimidoyl)anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-(methoxymethoxy)-2,2-dimethylpropanoate
• SMILES: [H]/N=C(\NC(=O)c1ccccc1)c1ccc(NC(c2nc(OCOC(=O)C(C)(C)COCOC)n(-c3ncccn3)n2)c2cc(OC)cc(OCCO)c2F)cc1
• InChI: InChI=1S/C38H41FN8O9/c1-38(2,21-53-22-51-3)35(50)55-23-56-37-45-33(46-47(37)36-41-15-8-16-42-36)31(28-19-27(52-4)20-29(30(28)39)54-18-17-48)43-26-13-11-24(12-14-26)32(40)44-34(49)25-9-6-5-7-10-25/h5-16,19-20,31,43,48H,17-18,21-23H2,1-4H3,(H2,40,44,49)
• InChIKey: RKBKCVRHDAYNCV-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 214.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.79
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(N-benzoylcarbamimidoyl)anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-(methoxymethoxy)-2,2-dimethylpropanoate?

The IUPAC name of [5-[[4-(N-benzoylcarbamimidoyl)anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-(methoxymethoxy)-2,2-dimethylpropanoate (CID 152767344) is [5-[[4-(N-benzoylcarbamimidoyl)anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-(methoxymethoxy)-2,2-dimethylpropanoate.

What is the SMILES notation for [5-[[4-(N-benzoylcarbamimidoyl)anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-(methoxymethoxy)-2,2-dimethylpropanoate?

The canonical SMILES for [5-[[4-(N-benzoylcarbamimidoyl)anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-(methoxymethoxy)-2,2-dimethylpropanoate is [H]/N=C(\NC(=O)c1ccccc1)c1ccc(NC(c2nc(OCOC(=O)C(C)(C)COCOC)n(-c3ncccn3)n2)c2cc(OC)cc(OCCO)c2F)cc1.

What is the InChIKey of [5-[[4-(N-benzoylcarbamimidoyl)anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-(methoxymethoxy)-2,2-dimethylpropanoate?

The InChIKey is RKBKCVRHDAYNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41FN8O9/c1-38(2,21-53-22-51-3)35(50)55-23-56-37-45-33(46-47(37)36-41-15-8-16-42-36)31(28-19-27(52-4)20-29(30(28)39)54-18-17-48)43-26-13-11-24(12-14-26)32(40)44-34(49)25-9-6-5-7-10-25/h5-16,19-20,31,43,48H,17-18,21-23H2,1-4H3,(H2,40,44,49).

What are the key properties of [5-[[4-(N-benzoylcarbamimidoyl)anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-(methoxymethoxy)-2,2-dimethylpropanoate?

[5-[[4-(N-benzoylcarbamimidoyl)anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-(methoxymethoxy)-2,2-dimethylpropanoate has a molecular weight of 772.79 g/mol, XLogP of 4.06, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-(N-benzoylcarbamimidoyl)anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-(methoxymethoxy)-2,2-dimethylpropanoate is sourced from PubChem (CID 152767344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).