3-[[5-(4-chloro-3-methylphenoxy)-2-(3-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide

C29H26ClFN4O4 — CID 46002261

About 3-[[5-(4-chloro-3-methylphenoxy)-2-(3-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide

3-[[5-(4-chloro-3-methylphenoxy)-2-(3-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 46002261) has the molecular formula C29H26ClFN4O4 and a molecular weight of 549.00 g/mol. Its IUPAC name is 3-[[5-(4-chloro-3-methylphenoxy)-2-(3-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[5-(4-chloro-3-methylphenoxy)-2-(3-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 46002261
• Molecular Formula: C29H26ClFN4O4
• Molecular Weight: 549.00 g/mol
• Exact Mass: 548.16
• IUPAC Name: 3-[[5-(4-chloro-3-methylphenoxy)-2-(3-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
• SMILES: Cc1cc(Oc2cnn(-c3cccc(F)c3)c(=O)c2Nc2cccc(C(=O)NCC3CCCO3)c2)ccc1Cl
• InChI: InChI=1S/C29H26ClFN4O4/c1-18-13-23(10-11-25(18)30)39-26-17-33-35(22-8-3-6-20(31)15-22)29(37)27(26)34-21-7-2-5-19(14-21)28(36)32-16-24-9-4-12-38-24/h2-3,5-8,10-11,13-15,17,24,34H,4,9,12,16H2,1H3,(H,32,36)
• InChIKey: NJUWKNZMEKTAOE-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 94.48 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	549.00
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[5-(4-chloro-3-methylphenoxy)-2-(3-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide (CID 46002261) is 3-[[5-(4-chloro-3-methylphenoxy)-2-(3-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide.

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

The canonical SMILES for 3-[[5-(4-chloro-3-methylphenoxy)-2-(3-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide is Cc1cc(Oc2cnn(-c3cccc(F)c3)c(=O)c2Nc2cccc(C(=O)NCC3CCCO3)c2)ccc1Cl.

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

The InChIKey is NJUWKNZMEKTAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN4O4/c1-18-13-23(10-11-25(18)30)39-26-17-33-35(22-8-3-6-20(31)15-22)29(37)27(26)34-21-7-2-5-19(14-21)28(36)32-16-24-9-4-12-38-24/h2-3,5-8,10-11,13-15,17,24,34H,4,9,12,16H2,1H3,(H,32,36).

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

3-[[5-(4-chloro-3-methylphenoxy)-2-(3-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 549.00 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(4-chloro-3-methylphenoxy)-2-(3-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 46002261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).