2-[[3-[5-(4-propan-2-ylpiperazin-1-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one

C26H25F3N6O2 — CID 59534573

About 2-[[3-[5-(4-propan-2-ylpiperazin-1-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one

2-[[3-[5-(4-propan-2-ylpiperazin-1-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one (PubChem CID 59534573) has the molecular formula C26H25F3N6O2 and a molecular weight of 510.52 g/mol. Its IUPAC name is 2-[[3-[5-(4-propan-2-ylpiperazin-1-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[[3-[5-(4-propan-2-ylpiperazin-1-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one
• PubChem CID: 59534573
• Molecular Formula: C26H25F3N6O2
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.20
• IUPAC Name: 2-[[3-[5-(4-propan-2-ylpiperazin-1-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one
• SMILES: CC(C)N1CCN(c2nc(-c3cccc(Cn4nc(-c5cc(F)c(F)c(F)c5)ccc4=O)c3)no2)CC1
• InChI: InChI=1S/C26H25F3N6O2/c1-16(2)33-8-10-34(11-9-33)26-30-25(32-37-26)18-5-3-4-17(12-18)15-35-23(36)7-6-22(31-35)19-13-20(27)24(29)21(28)14-19/h3-7,12-14,16H,8-11,15H2,1-2H3
• InChIKey: HMHOBXDIXAENGD-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 80.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-(4-propan-2-ylpiperazin-1-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one?

The IUPAC name of 2-[[3-[5-(4-propan-2-ylpiperazin-1-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one (CID 59534573) is 2-[[3-[5-(4-propan-2-ylpiperazin-1-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one.

What is the SMILES notation for 2-[[3-[5-(4-propan-2-ylpiperazin-1-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one?

The canonical SMILES for 2-[[3-[5-(4-propan-2-ylpiperazin-1-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one is CC(C)N1CCN(c2nc(-c3cccc(Cn4nc(-c5cc(F)c(F)c(F)c5)ccc4=O)c3)no2)CC1.

What is the InChIKey of 2-[[3-[5-(4-propan-2-ylpiperazin-1-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one?

The InChIKey is HMHOBXDIXAENGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2/c1-16(2)33-8-10-34(11-9-33)26-30-25(32-37-26)18-5-3-4-17(12-18)15-35-23(36)7-6-22(31-35)19-13-20(27)24(29)21(28)14-19/h3-7,12-14,16H,8-11,15H2,1-2H3.

What are the key properties of 2-[[3-[5-(4-propan-2-ylpiperazin-1-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one?

2-[[3-[5-(4-propan-2-ylpiperazin-1-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one has a molecular weight of 510.52 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[5-(4-propan-2-ylpiperazin-1-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one is sourced from PubChem (CID 59534573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).