4-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-4-ylmethyl)benzamide

C30H24ClN5O4 — CID 42833437

About 4-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-4-ylmethyl)benzamide

4-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 42833437) has the molecular formula C30H24ClN5O4 and a molecular weight of 554.01 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-4-ylmethyl)benzamide
• PubChem CID: 42833437
• Molecular Formula: C30H24ClN5O4
• Molecular Weight: 554.01 g/mol
• Exact Mass: 553.15
• IUPAC Name: 4-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-4-ylmethyl)benzamide
• SMILES: COc1ccc(Oc2cnn(-c3ccc(Cl)cc3)c(=O)c2Nc2ccc(C(=O)NCc3ccncc3)cc2)cc1
• InChI: InChI=1S/C30H24ClN5O4/c1-39-25-10-12-26(13-11-25)40-27-19-34-36(24-8-4-22(31)5-9-24)30(38)28(27)35-23-6-2-21(3-7-23)29(37)33-18-20-14-16-32-17-15-20/h2-17,19,35H,18H2,1H3,(H,33,37)
• InChIKey: HSAPLPBRWBVLSY-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.01
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-4-ylmethyl)benzamide?

The IUPAC name of 4-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-4-ylmethyl)benzamide (CID 42833437) is 4-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-4-ylmethyl)benzamide.

What is the SMILES notation for 4-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-4-ylmethyl)benzamide?

The canonical SMILES for 4-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-4-ylmethyl)benzamide is COc1ccc(Oc2cnn(-c3ccc(Cl)cc3)c(=O)c2Nc2ccc(C(=O)NCc3ccncc3)cc2)cc1.

What is the InChIKey of 4-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-4-ylmethyl)benzamide?

The InChIKey is HSAPLPBRWBVLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN5O4/c1-39-25-10-12-26(13-11-25)40-27-19-34-36(24-8-4-22(31)5-9-24)30(38)28(27)35-23-6-2-21(3-7-23)29(37)33-18-20-14-16-32-17-15-20/h2-17,19,35H,18H2,1H3,(H,33,37).

What are the key properties of 4-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-4-ylmethyl)benzamide?

4-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 554.01 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 42833437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).