N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide

C30H30FN5O5 — CID 46000590

About N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide

N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide (PubChem CID 46000590) has the molecular formula C30H30FN5O5 and a molecular weight of 559.60 g/mol. Its IUPAC name is N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 46000590
• Molecular Formula: C30H30FN5O5
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.22
• IUPAC Name: N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide
• SMILES: COc1ccc(-c2ccc(N3CCN(C(=O)CN(Cc4ccco4)C(=O)c4ccc(F)cc4)CC3)nn2)cc1OC
• InChI: InChI=1S/C30H30FN5O5/c1-39-26-11-7-22(18-27(26)40-2)25-10-12-28(33-32-25)34-13-15-35(16-14-34)29(37)20-36(19-24-4-3-17-41-24)30(38)21-5-8-23(31)9-6-21/h3-12,17-18H,13-16,19-20H2,1-2H3
• InChIKey: NXSLXDLCCVOSGC-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 101.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide (CID 46000590) is N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide.

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

The canonical SMILES for N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide is COc1ccc(-c2ccc(N3CCN(C(=O)CN(Cc4ccco4)C(=O)c4ccc(F)cc4)CC3)nn2)cc1OC.

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

The InChIKey is NXSLXDLCCVOSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O5/c1-39-26-11-7-22(18-27(26)40-2)25-10-12-28(33-32-25)34-13-15-35(16-14-34)29(37)20-36(19-24-4-3-17-41-24)30(38)21-5-8-23(31)9-6-21/h3-12,17-18H,13-16,19-20H2,1-2H3.

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

N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide has a molecular weight of 559.60 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 46000590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).