6-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-2-[(3-fluorophenyl)methyl]pyridazin-3-one

C28H27FN6O3 — CID 121059753

About 6-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-2-[(3-fluorophenyl)methyl]pyridazin-3-one

6-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-2-[(3-fluorophenyl)methyl]pyridazin-3-one (PubChem CID 121059753) has the molecular formula C28H27FN6O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is 6-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-2-[(3-fluorophenyl)methyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 6-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-2-[(3-fluorophenyl)methyl]pyridazin-3-one
• PubChem CID: 121059753
• Molecular Formula: C28H27FN6O3
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.21
• IUPAC Name: 6-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-2-[(3-fluorophenyl)methyl]pyridazin-3-one
• SMILES: CCOc1ccc(-c2ccc(N3CCN(C(=O)c4ccc(=O)n(Cc5cccc(F)c5)n4)CC3)nn2)cc1
• InChI: InChI=1S/C28H27FN6O3/c1-2-38-23-8-6-21(7-9-23)24-10-12-26(31-30-24)33-14-16-34(17-15-33)28(37)25-11-13-27(36)35(32-25)19-20-4-3-5-22(29)18-20/h3-13,18H,2,14-17,19H2,1H3
• InChIKey: KFUDPUSZNIZFFU-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 93.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-2-[(3-fluorophenyl)methyl]pyridazin-3-one?

The IUPAC name of 6-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-2-[(3-fluorophenyl)methyl]pyridazin-3-one (CID 121059753) is 6-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-2-[(3-fluorophenyl)methyl]pyridazin-3-one.

What is the SMILES notation for 6-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-2-[(3-fluorophenyl)methyl]pyridazin-3-one?

The canonical SMILES for 6-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-2-[(3-fluorophenyl)methyl]pyridazin-3-one is CCOc1ccc(-c2ccc(N3CCN(C(=O)c4ccc(=O)n(Cc5cccc(F)c5)n4)CC3)nn2)cc1.

What is the InChIKey of 6-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-2-[(3-fluorophenyl)methyl]pyridazin-3-one?

The InChIKey is KFUDPUSZNIZFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O3/c1-2-38-23-8-6-21(7-9-23)24-10-12-26(31-30-24)33-14-16-34(17-15-33)28(37)25-11-13-27(36)35(32-25)19-20-4-3-5-22(29)18-20/h3-13,18H,2,14-17,19H2,1H3.

What are the key properties of 6-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-2-[(3-fluorophenyl)methyl]pyridazin-3-one?

6-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-2-[(3-fluorophenyl)methyl]pyridazin-3-one has a molecular weight of 514.56 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-2-[(3-fluorophenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 121059753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).