5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[1-[3-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3-dimethyl-5-oxopentanamide

C40H48F2N8O9 — CID 137084258

About 5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[1-[3-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3-dimethyl-5-oxopentanamide

5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[1-[3-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3-dimethyl-5-oxopentanamide (PubChem CID 137084258) has the molecular formula C40H48F2N8O9 and a molecular weight of 822.87 g/mol. Its IUPAC name is 5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[1-[3-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3-dimethyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[1-[3-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3-dimethyl-5-oxopentanamide
• PubChem CID: 137084258
• Molecular Formula: C40H48F2N8O9
• Molecular Weight: 822.87 g/mol
• Exact Mass: 822.35
• IUPAC Name: 5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[1-[3-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3-dimethyl-5-oxopentanamide
• SMILES: C=CC1(F)C(O)C(CO)OC1n1ccc(NC(=O)CC(C)(C)CC(=O)N2CCN(Cc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3F)CC2)nc1=O
• InChI: InChI=1S/C40H48F2N8O9/c1-6-40(42)34(56)30(21-51)59-36(40)49-10-9-31(44-37(49)57)43-32(54)18-39(4,5)19-33(55)48-13-11-47(12-14-48)20-23-7-8-24(15-27(23)41)50-35(45-46-38(50)58)26-16-25(22(2)3)28(52)17-29(26)53/h6-10,15-17,22,30,34,36,51-53,56H,1,11-14,18-21H2,2-5H3,(H,46,58)(H,43,44,54,57)
• InChIKey: AZFOKBSUPRCUOM-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 228.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.87
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[1-[3-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3-dimethyl-5-oxopentanamide?

The IUPAC name of 5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[1-[3-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3-dimethyl-5-oxopentanamide (CID 137084258) is 5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[1-[3-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3-dimethyl-5-oxopentanamide.

What is the SMILES notation for 5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[1-[3-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3-dimethyl-5-oxopentanamide?

The canonical SMILES for 5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[1-[3-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3-dimethyl-5-oxopentanamide is C=CC1(F)C(O)C(CO)OC1n1ccc(NC(=O)CC(C)(C)CC(=O)N2CCN(Cc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3F)CC2)nc1=O.

What is the InChIKey of 5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[1-[3-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3-dimethyl-5-oxopentanamide?

The InChIKey is AZFOKBSUPRCUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48F2N8O9/c1-6-40(42)34(56)30(21-51)59-36(40)49-10-9-31(44-37(49)57)43-32(54)18-39(4,5)19-33(55)48-13-11-47(12-14-48)20-23-7-8-24(15-27(23)41)50-35(45-46-38(50)58)26-16-25(22(2)3)28(52)17-29(26)53/h6-10,15-17,22,30,34,36,51-53,56H,1,11-14,18-21H2,2-5H3,(H,46,58)(H,43,44,54,57).

What are the key properties of 5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[1-[3-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3-dimethyl-5-oxopentanamide?

5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[1-[3-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3-dimethyl-5-oxopentanamide has a molecular weight of 822.87 g/mol, XLogP of 2.69, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]-N-[1-[3-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3-dimethyl-5-oxopentanamide is sourced from PubChem (CID 137084258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).