3-[[4-hydroxy-1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

C25H27F3N6O3 — CID 169489951

About 3-[[4-hydroxy-1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

3-[[4-hydroxy-1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 169489951) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 3-[[4-hydroxy-1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 169489951
• Molecular Formula: C25H27F3N6O3
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.21
• IUPAC Name: 3-[[4-hydroxy-1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
• SMILES: Cc1cc(C(F)(F)F)nn1Cc1ccc(C(=O)N2CCC(O)(CN3CNn4cccc4C3=O)CC2)cc1
• InChI: InChI=1S/C25H27F3N6O3/c1-17-13-21(25(26,27)28)30-34(17)14-18-4-6-19(7-5-18)22(35)31-11-8-24(37,9-12-31)15-32-16-29-33-10-2-3-20(33)23(32)36/h2-7,10,13,29,37H,8-9,11-12,14-16H2,1H3
• InChIKey: DLLYTMDYUYKCGY-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 95.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?

The IUPAC name of 3-[[4-hydroxy-1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (CID 169489951) is 3-[[4-hydroxy-1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 3-[[4-hydroxy-1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 3-[[4-hydroxy-1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1cc(C(F)(F)F)nn1Cc1ccc(C(=O)N2CCC(O)(CN3CNn4cccc4C3=O)CC2)cc1.

What is the InChIKey of 3-[[4-hydroxy-1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?

The InChIKey is DLLYTMDYUYKCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3/c1-17-13-21(25(26,27)28)30-34(17)14-18-4-6-19(7-5-18)22(35)31-11-8-24(37,9-12-31)15-32-16-29-33-10-2-3-20(33)23(32)36/h2-7,10,13,29,37H,8-9,11-12,14-16H2,1H3.

What are the key properties of 3-[[4-hydroxy-1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?

3-[[4-hydroxy-1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 516.52 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-hydroxy-1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 169489951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).