methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate

C23H23F3N6O4 — CID 130362976

About methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate

methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate (PubChem CID 130362976) has the molecular formula C23H23F3N6O4 and a molecular weight of 504.47 g/mol. Its IUPAC name is methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate
• PubChem CID: 130362976
• Molecular Formula: C23H23F3N6O4
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.17
• IUPAC Name: methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O
• InChI: InChI=1S/C23H23F3N6O4/c1-12(33)31-8-7-30(21(35)22(31,2)3)17-9-13(5-6-14(17)20(34)36-4)16-10-15(23(24,25)26)18-19(27)28-11-29-32(16)18/h5-6,9-11H,7-8H2,1-4H3,(H2,27,28,29)
• InChIKey: OBALEZNYDLJDFU-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 123.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate?

The IUPAC name of methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate (CID 130362976) is methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate.

What is the SMILES notation for methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate?

The canonical SMILES for methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate is COC(=O)c1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O.

What is the InChIKey of methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate?

The InChIKey is OBALEZNYDLJDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O4/c1-12(33)31-8-7-30(21(35)22(31,2)3)17-9-13(5-6-14(17)20(34)36-4)16-10-15(23(24,25)26)18-19(27)28-11-29-32(16)18/h5-6,9-11H,7-8H2,1-4H3,(H2,27,28,29).

What are the key properties of methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate?

methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate has a molecular weight of 504.47 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate is sourced from PubChem (CID 130362976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).