1-[3-[[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one

C25H31FN8O2 — CID 20957487

About 1-[3-[[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 20957487) has the molecular formula C25H31FN8O2 and a molecular weight of 494.58 g/mol. Its IUPAC name is 1-[3-[[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one
• PubChem CID: 20957487
• Molecular Formula: C25H31FN8O2
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.26
• IUPAC Name: 1-[3-[[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one
• SMILES: O=C1CCCN1CCCNc1ccc2nnc(CCC(=O)N3CCN(c4ccccc4F)CC3)n2n1
• InChI: InChI=1S/C25H31FN8O2/c26-19-5-1-2-6-20(19)31-15-17-33(18-16-31)25(36)11-10-23-29-28-22-9-8-21(30-34(22)23)27-12-4-14-32-13-3-7-24(32)35/h1-2,5-6,8-9H,3-4,7,10-18H2,(H,27,30)
• InChIKey: SOZZTFUXIXAWTC-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 98.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	1.97
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 1-[3-[[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one (CID 20957487) is 1-[3-[[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-[[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-[[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1ccc2nnc(CCC(=O)N3CCN(c4ccccc4F)CC3)n2n1.

What is the InChIKey of 1-[3-[[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one?

The InChIKey is SOZZTFUXIXAWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN8O2/c26-19-5-1-2-6-20(19)31-15-17-33(18-16-31)25(36)11-10-23-29-28-22-9-8-21(30-34(22)23)27-12-4-14-32-13-3-7-24(32)35/h1-2,5-6,8-9H,3-4,7,10-18H2,(H,27,30).

What are the key properties of 1-[3-[[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one?

1-[3-[[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 494.58 g/mol, XLogP of 1.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 20957487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).