4-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide

C34H36FN5O2 — CID 98371743

About 4-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide

4-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide (PubChem CID 98371743) has the molecular formula C34H36FN5O2 and a molecular weight of 565.69 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide
• PubChem CID: 98371743
• Molecular Formula: C34H36FN5O2
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.29
• IUPAC Name: 4-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide
• SMILES: CC[C@H](C)CN(CC(=O)N1CCN(c2ccc(-c3ccc(-c4ccccc4)cc3)nn2)CC1)C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C34H36FN5O2/c1-3-25(2)23-40(34(42)29-13-15-30(35)16-14-29)24-33(41)39-21-19-38(20-22-39)32-18-17-31(36-37-32)28-11-9-27(10-12-28)26-7-5-4-6-8-26/h4-18,25H,3,19-24H2,1-2H3/t25-/m0/s1
• InChIKey: PEUCQQYFYDBVJU-VWLOTQADSA-N
• XLogP: 5.79
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide?

The IUPAC name of 4-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide (CID 98371743) is 4-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for 4-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide?

The canonical SMILES for 4-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide is CC[C@H](C)CN(CC(=O)N1CCN(c2ccc(-c3ccc(-c4ccccc4)cc3)nn2)CC1)C(=O)c1ccc(F)cc1.

What is the InChIKey of 4-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide?

The InChIKey is PEUCQQYFYDBVJU-VWLOTQADSA-N. The full InChI is InChI=1S/C34H36FN5O2/c1-3-25(2)23-40(34(42)29-13-15-30(35)16-14-29)24-33(41)39-21-19-38(20-22-39)32-18-17-31(36-37-32)28-11-9-27(10-12-28)26-7-5-4-6-8-26/h4-18,25H,3,19-24H2,1-2H3/t25-/m0/s1.

What are the key properties of 4-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide?

4-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide has a molecular weight of 565.69 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 98371743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).