2-[(2-hydroxy-2-methylpropyl)amino]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide

C23H23F3N8O2 — CID 126484350

About 2-[(2-hydroxy-2-methylpropyl)amino]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide

2-[(2-hydroxy-2-methylpropyl)amino]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide (PubChem CID 126484350) has the molecular formula C23H23F3N8O2 and a molecular weight of 500.49 g/mol. Its IUPAC name is 2-[(2-hydroxy-2-methylpropyl)amino]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2-hydroxy-2-methylpropyl)amino]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
• PubChem CID: 126484350
• Molecular Formula: C23H23F3N8O2
• Molecular Weight: 500.49 g/mol
• Exact Mass: 500.19
• IUPAC Name: 2-[(2-hydroxy-2-methylpropyl)amino]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
• SMILES: CC(C)(O)CNCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1
• InChI: InChI=1S/C23H23F3N8O2/c1-22(2,36)13-27-12-19(35)31-18-11-14(8-9-28-18)29-21-16-6-4-10-34(16)33-20(32-21)15-5-3-7-17(30-15)23(24,25)26/h3-11,27,36H,12-13H2,1-2H3,(H2,28,29,31,32,33,35)
• InChIKey: WWLICFYQSOHLEQ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 129.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.49
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-2-methylpropyl)amino]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide?

The IUPAC name of 2-[(2-hydroxy-2-methylpropyl)amino]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide (CID 126484350) is 2-[(2-hydroxy-2-methylpropyl)amino]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide.

What is the SMILES notation for 2-[(2-hydroxy-2-methylpropyl)amino]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide?

The canonical SMILES for 2-[(2-hydroxy-2-methylpropyl)amino]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide is CC(C)(O)CNCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.

What is the InChIKey of 2-[(2-hydroxy-2-methylpropyl)amino]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide?

The InChIKey is WWLICFYQSOHLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N8O2/c1-22(2,36)13-27-12-19(35)31-18-11-14(8-9-28-18)29-21-16-6-4-10-34(16)33-20(32-21)15-5-3-7-17(30-15)23(24,25)26/h3-11,27,36H,12-13H2,1-2H3,(H2,28,29,31,32,33,35).

What are the key properties of 2-[(2-hydroxy-2-methylpropyl)amino]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide?

2-[(2-hydroxy-2-methylpropyl)amino]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide has a molecular weight of 500.49 g/mol, XLogP of 3.25, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-hydroxy-2-methylpropyl)amino]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 126484350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).