8-[[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-6H-pyrido[2,3-d]pyridazin-5-one

C25H19FN6O3S — CID 178065190

About 8-[[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-6H-pyrido[2,3-d]pyridazin-5-one

8-[[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-6H-pyrido[2,3-d]pyridazin-5-one (PubChem CID 178065190) has the molecular formula C25H19FN6O3S and a molecular weight of 502.53 g/mol. Its IUPAC name is 8-[[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-6H-pyrido[2,3-d]pyridazin-5-one.

Molecular Properties

• Compound Name: 8-[[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-6H-pyrido[2,3-d]pyridazin-5-one
• PubChem CID: 178065190
• Molecular Formula: C25H19FN6O3S
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.12
• IUPAC Name: 8-[[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-6H-pyrido[2,3-d]pyridazin-5-one
• SMILES: C#Cc1nc(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5cccnc45)ccc3F)CC2)cs1
• InChI: InChI=1S/C25H19FN6O3S/c1-2-21-28-20(14-36-21)25(35)32-10-8-31(9-11-32)24(34)17-12-15(5-6-18(17)26)13-19-22-16(4-3-7-27-22)23(33)30-29-19/h1,3-7,12,14H,8-11,13H2,(H,30,33)
• InChIKey: RLUYFGWMICUIKL-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 112.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-6H-pyrido[2,3-d]pyridazin-5-one?

The IUPAC name of 8-[[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-6H-pyrido[2,3-d]pyridazin-5-one (CID 178065190) is 8-[[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-6H-pyrido[2,3-d]pyridazin-5-one.

What is the SMILES notation for 8-[[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-6H-pyrido[2,3-d]pyridazin-5-one?

The canonical SMILES for 8-[[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-6H-pyrido[2,3-d]pyridazin-5-one is C#Cc1nc(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5cccnc45)ccc3F)CC2)cs1.

What is the InChIKey of 8-[[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-6H-pyrido[2,3-d]pyridazin-5-one?

The InChIKey is RLUYFGWMICUIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O3S/c1-2-21-28-20(14-36-21)25(35)32-10-8-31(9-11-32)24(34)17-12-15(5-6-18(17)26)13-19-22-16(4-3-7-27-22)23(33)30-29-19/h1,3-7,12,14H,8-11,13H2,(H,30,33).

What are the key properties of 8-[[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-6H-pyrido[2,3-d]pyridazin-5-one?

8-[[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-6H-pyrido[2,3-d]pyridazin-5-one has a molecular weight of 502.53 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-6H-pyrido[2,3-d]pyridazin-5-one is sourced from PubChem (CID 178065190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).