4-acetyl-1-[5-[4-amino-5-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylphenyl]-3,3-dimethylpiperazin-2-one

C30H29FN8O2 — CID 130363009

About 4-acetyl-1-[5-[4-amino-5-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylphenyl]-3,3-dimethylpiperazin-2-one

4-acetyl-1-[5-[4-amino-5-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylphenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363009) has the molecular formula C30H29FN8O2 and a molecular weight of 552.61 g/mol. Its IUPAC name is 4-acetyl-1-[5-[4-amino-5-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylphenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-acetyl-1-[5-[4-amino-5-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylphenyl]-3,3-dimethylpiperazin-2-one
• PubChem CID: 130363009
• Molecular Formula: C30H29FN8O2
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.24
• IUPAC Name: 4-acetyl-1-[5-[4-amino-5-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylphenyl]-3,3-dimethylpiperazin-2-one
• SMILES: CC(=O)N1CCN(c2cc(-c3cc(-c4ccnn4-c4ccccc4F)c4c(N)ncnn34)ccc2C)C(=O)C1(C)C
• InChI: InChI=1S/C30H29FN8O2/c1-18-9-10-20(15-25(18)36-13-14-37(19(2)40)30(3,4)29(36)41)26-16-21(27-28(32)33-17-35-39(26)27)23-11-12-34-38(23)24-8-6-5-7-22(24)31/h5-12,15-17H,13-14H2,1-4H3,(H2,32,33,35)
• InChIKey: UAHQXZVEBFNIQC-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 114.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	4.25
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-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylphenyl]-3,3-dimethylpiperazin-2-one?

The IUPAC name of 4-acetyl-1-[5-[4-amino-5-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylphenyl]-3,3-dimethylpiperazin-2-one (CID 130363009) is 4-acetyl-1-[5-[4-amino-5-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylphenyl]-3,3-dimethylpiperazin-2-one.

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

The canonical SMILES for 4-acetyl-1-[5-[4-amino-5-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylphenyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cc(-c3cc(-c4ccnn4-c4ccccc4F)c4c(N)ncnn34)ccc2C)C(=O)C1(C)C.

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

The InChIKey is UAHQXZVEBFNIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN8O2/c1-18-9-10-20(15-25(18)36-13-14-37(19(2)40)30(3,4)29(36)41)26-16-21(27-28(32)33-17-35-39(26)27)23-11-12-34-38(23)24-8-6-5-7-22(24)31/h5-12,15-17H,13-14H2,1-4H3,(H2,32,33,35).

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

4-acetyl-1-[5-[4-amino-5-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylphenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 552.61 g/mol, XLogP of 4.25, 4 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-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylphenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).