2-[1-[6-[(2-methylpyrazol-3-yl)amino]pyridazin-3-yl]indol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

C26H22F3N7O — CID 117093697

About 2-[1-[6-[(2-methylpyrazol-3-yl)amino]pyridazin-3-yl]indol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

2-[1-[6-[(2-methylpyrazol-3-yl)amino]pyridazin-3-yl]indol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 117093697) has the molecular formula C26H22F3N7O and a molecular weight of 505.50 g/mol. Its IUPAC name is 2-[1-[6-[(2-methylpyrazol-3-yl)amino]pyridazin-3-yl]indol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-[6-[(2-methylpyrazol-3-yl)amino]pyridazin-3-yl]indol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
• PubChem CID: 117093697
• Molecular Formula: C26H22F3N7O
• Molecular Weight: 505.50 g/mol
• Exact Mass: 505.18
• IUPAC Name: 2-[1-[6-[(2-methylpyrazol-3-yl)amino]pyridazin-3-yl]indol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
• SMILES: Cn1nccc1Nc1ccc(-n2cc(CC(=O)NCc3cccc(C(F)(F)F)c3)c3ccccc32)nn1
• InChI: InChI=1S/C26H22F3N7O/c1-35-23(11-12-31-35)32-22-9-10-24(34-33-22)36-16-18(20-7-2-3-8-21(20)36)14-25(37)30-15-17-5-4-6-19(13-17)26(27,28)29/h2-13,16H,14-15H2,1H3,(H,30,37)(H,32,33)
• InChIKey: USEKJMTVNXQSHL-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.50
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[(2-methylpyrazol-3-yl)amino]pyridazin-3-yl]indol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?

The IUPAC name of 2-[1-[6-[(2-methylpyrazol-3-yl)amino]pyridazin-3-yl]indol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 117093697) is 2-[1-[6-[(2-methylpyrazol-3-yl)amino]pyridazin-3-yl]indol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-[1-[6-[(2-methylpyrazol-3-yl)amino]pyridazin-3-yl]indol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?

The canonical SMILES for 2-[1-[6-[(2-methylpyrazol-3-yl)amino]pyridazin-3-yl]indol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is Cn1nccc1Nc1ccc(-n2cc(CC(=O)NCc3cccc(C(F)(F)F)c3)c3ccccc32)nn1.

What is the InChIKey of 2-[1-[6-[(2-methylpyrazol-3-yl)amino]pyridazin-3-yl]indol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?

The InChIKey is USEKJMTVNXQSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O/c1-35-23(11-12-31-35)32-22-9-10-24(34-33-22)36-16-18(20-7-2-3-8-21(20)36)14-25(37)30-15-17-5-4-6-19(13-17)26(27,28)29/h2-13,16H,14-15H2,1H3,(H,30,37)(H,32,33).

What are the key properties of 2-[1-[6-[(2-methylpyrazol-3-yl)amino]pyridazin-3-yl]indol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?

2-[1-[6-[(2-methylpyrazol-3-yl)amino]pyridazin-3-yl]indol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 505.50 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-[(2-methylpyrazol-3-yl)amino]pyridazin-3-yl]indol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 117093697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).