4-(2,2-dimethylpropanoylamino)-N-[2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide

C25H31N7O4 — CID 90517835

About 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide

4-(2,2-dimethylpropanoylamino)-N-[2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide (PubChem CID 90517835) has the molecular formula C25H31N7O4 and a molecular weight of 493.57 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide
• PubChem CID: 90517835
• Molecular Formula: C25H31N7O4
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.24
• IUPAC Name: 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide
• SMILES: Cc1cc(C)n(-c2ccc(=O)n(CC(=O)NCCNC(=O)c3ccc(NC(=O)C(C)(C)C)cc3)n2)n1
• InChI: InChI=1S/C25H31N7O4/c1-16-14-17(2)32(29-16)20-10-11-22(34)31(30-20)15-21(33)26-12-13-27-23(35)18-6-8-19(9-7-18)28-24(36)25(3,4)5/h6-11,14H,12-13,15H2,1-5H3,(H,26,33)(H,27,35)(H,28,36)
• InChIKey: KKSUFAOVVMWHEU-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 140.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide?

The IUPAC name of 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide (CID 90517835) is 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide.

What is the SMILES notation for 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide?

The canonical SMILES for 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide is Cc1cc(C)n(-c2ccc(=O)n(CC(=O)NCCNC(=O)c3ccc(NC(=O)C(C)(C)C)cc3)n2)n1.

What is the InChIKey of 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide?

The InChIKey is KKSUFAOVVMWHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O4/c1-16-14-17(2)32(29-16)20-10-11-22(34)31(30-20)15-21(33)26-12-13-27-23(35)18-6-8-19(9-7-18)28-24(36)25(3,4)5/h6-11,14H,12-13,15H2,1-5H3,(H,26,33)(H,27,35)(H,28,36).

What are the key properties of 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide?

4-(2,2-dimethylpropanoylamino)-N-[2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide has a molecular weight of 493.57 g/mol, XLogP of 1.58, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropanoylamino)-N-[2-[[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide is sourced from PubChem (CID 90517835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).