3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide

C23H27FN6O3 — CID 50836496

About 3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide

3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 50836496) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is 3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 50836496
• Molecular Formula: C23H27FN6O3
• Molecular Weight: 454.51 g/mol
• Exact Mass: 454.21
• IUPAC Name: 3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: CC1CCCN(CCCNC(=O)c2nc(Cn3nc(-c4ccc(F)cc4)ccc3=O)no2)C1
• InChI: InChI=1S/C23H27FN6O3/c1-16-4-2-12-29(14-16)13-3-11-25-22(32)23-26-20(28-33-23)15-30-21(31)10-9-19(27-30)17-5-7-18(24)8-6-17/h5-10,16H,2-4,11-15H2,1H3,(H,25,32)
• InChIKey: RXQQBGMTKIWWSN-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 106.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.51
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide (CID 50836496) is 3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide is CC1CCCN(CCCNC(=O)c2nc(Cn3nc(-c4ccc(F)cc4)ccc3=O)no2)C1.

What is the InChIKey of 3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is RXQQBGMTKIWWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3/c1-16-4-2-12-29(14-16)13-3-11-25-22(32)23-26-20(28-33-23)15-30-21(31)10-9-19(27-30)17-5-7-18(24)8-6-17/h5-10,16H,2-4,11-15H2,1H3,(H,25,32).

What are the key properties of 3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?

3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 50836496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).