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]-N-ethylbenzamide

C24H26F3N7O3 — CID 130363000

About 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]-N-ethylbenzamide

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]-N-ethylbenzamide (PubChem CID 130363000) has the molecular formula C24H26F3N7O3 and a molecular weight of 517.51 g/mol. Its IUPAC name is 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]-N-ethylbenzamide.

Molecular Properties

• Compound Name: 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]-N-ethylbenzamide
• PubChem CID: 130363000
• Molecular Formula: C24H26F3N7O3
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.20
• IUPAC Name: 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]-N-ethylbenzamide
• SMILES: CCNC(=O)c1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O
• InChI: InChI=1S/C24H26F3N7O3/c1-5-29-21(36)15-7-6-14(10-18(15)32-8-9-33(13(2)35)23(3,4)22(32)37)17-11-16(24(25,26)27)19-20(28)30-12-31-34(17)19/h6-7,10-12H,5,8-9H2,1-4H3,(H,29,36)(H2,28,30,31)
• InChIKey: BTZXWPXKDNZXPV-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 125.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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]-N-ethylbenzamide?

The IUPAC name of 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]-N-ethylbenzamide (CID 130363000) is 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]-N-ethylbenzamide.

What is the SMILES notation for 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]-N-ethylbenzamide?

The canonical SMILES for 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]-N-ethylbenzamide is CCNC(=O)c1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O.

What is the InChIKey of 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]-N-ethylbenzamide?

The InChIKey is BTZXWPXKDNZXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O3/c1-5-29-21(36)15-7-6-14(10-18(15)32-8-9-33(13(2)35)23(3,4)22(32)37)17-11-16(24(25,26)27)19-20(28)30-12-31-34(17)19/h6-7,10-12H,5,8-9H2,1-4H3,(H,29,36)(H2,28,30,31).

What are the key properties of 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]-N-ethylbenzamide?

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]-N-ethylbenzamide has a molecular weight of 517.51 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-ethylbenzamide is sourced from PubChem (CID 130363000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).