4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one

C25H25F3N8O2 — CID 130363142

About 4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one

4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363142) has the molecular formula C25H25F3N8O2 and a molecular weight of 526.52 g/mol. Its IUPAC name is 4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one
• PubChem CID: 130363142
• Molecular Formula: C25H25F3N8O2
• Molecular Weight: 526.52 g/mol
• Exact Mass: 526.21
• IUPAC Name: 4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one
• SMILES: CC(=O)N1CCN(c2cc(-c3cc(-c4cnn(C)c4)c4c(N)ncnn34)ccc2C(F)(F)F)C(=O)C1(C)C
• InChI: InChI=1S/C25H25F3N8O2/c1-14(37)35-8-7-34(23(38)24(35,2)3)20-9-15(5-6-18(20)25(26,27)28)19-10-17(16-11-31-33(4)12-16)21-22(29)30-13-32-36(19)21/h5-6,9-13H,7-8H2,1-4H3,(H2,29,30,32)
• InChIKey: MICQWQCNBVBDGF-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 114.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one?

The IUPAC name of 4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one (CID 130363142) is 4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one.

What is the SMILES notation for 4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one?

The canonical SMILES for 4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cc(-c3cc(-c4cnn(C)c4)c4c(N)ncnn34)ccc2C(F)(F)F)C(=O)C1(C)C.

What is the InChIKey of 4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one?

The InChIKey is MICQWQCNBVBDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8O2/c1-14(37)35-8-7-34(23(38)24(35,2)3)20-9-15(5-6-18(20)25(26,27)28)19-10-17(16-11-31-33(4)12-16)21-22(29)30-13-32-36(19)21/h5-6,9-13H,7-8H2,1-4H3,(H2,29,30,32).

What are the key properties of 4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one?

4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 526.52 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).