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

C30H24ClN5O3 — CID 42835543

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

3-[[2-(2-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 42835543) has the molecular formula C30H24ClN5O3 and a molecular weight of 538.01 g/mol. Its IUPAC name is 3-[[2-(2-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[2-(2-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 42835543
• Molecular Formula: C30H24ClN5O3
• Molecular Weight: 538.01 g/mol
• Exact Mass: 537.16
• IUPAC Name: 3-[[2-(2-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide
• SMILES: Cc1cccc(Oc2cnn(-c3ccccc3Cl)c(=O)c2Nc2cccc(C(=O)NCc3ccccn3)c2)c1
• InChI: InChI=1S/C30H24ClN5O3/c1-20-8-6-12-24(16-20)39-27-19-34-36(26-14-3-2-13-25(26)31)30(38)28(27)35-22-11-7-9-21(17-22)29(37)33-18-23-10-4-5-15-32-23/h2-17,19,35H,18H2,1H3,(H,33,37)
• InChIKey: ALKZXWINUXCUAC-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.01
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[2-(2-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide (CID 42835543) is 3-[[2-(2-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for 3-[[2-(2-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide is Cc1cccc(Oc2cnn(-c3ccccc3Cl)c(=O)c2Nc2cccc(C(=O)NCc3ccccn3)c2)c1.

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

The InChIKey is ALKZXWINUXCUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN5O3/c1-20-8-6-12-24(16-20)39-27-19-34-36(26-14-3-2-13-25(26)31)30(38)28(27)35-22-11-7-9-21(17-22)29(37)33-18-23-10-4-5-15-32-23/h2-17,19,35H,18H2,1H3,(H,33,37).

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

3-[[2-(2-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 538.01 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 42835543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).