4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide

C29H32FN5O4 — CID 46147421

About 4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide

4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 46147421) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is 4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 46147421
• Molecular Formula: C29H32FN5O4
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.24
• IUPAC Name: 4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
• SMILES: COc1ccc(-c2ccc(N3CCN(C(=O)CN(CC4CCCO4)C(=O)c4ccc(F)cc4)CC3)nn2)cc1
• InChI: InChI=1S/C29H32FN5O4/c1-38-24-10-6-21(7-11-24)26-12-13-27(32-31-26)33-14-16-34(17-15-33)28(36)20-35(19-25-3-2-18-39-25)29(37)22-4-8-23(30)9-5-22/h4-13,25H,2-3,14-20H2,1H3
• InChIKey: YHLHTNJNWNYBGS-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 88.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of 4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide (CID 46147421) is 4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide.

What is the SMILES notation for 4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?

The canonical SMILES for 4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide is COc1ccc(-c2ccc(N3CCN(C(=O)CN(CC4CCCO4)C(=O)c4ccc(F)cc4)CC3)nn2)cc1.

What is the InChIKey of 4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?

The InChIKey is YHLHTNJNWNYBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O4/c1-38-24-10-6-21(7-11-24)26-12-13-27(32-31-26)33-14-16-34(17-15-33)28(36)20-35(19-25-3-2-18-39-25)29(37)22-4-8-23(30)9-5-22/h4-13,25H,2-3,14-20H2,1H3.

What are the key properties of 4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?

4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 533.60 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 46147421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).