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

C25H26F2N8O2 — CID 130363352

About 4-acetyl-1-[5-[4-amino-5-[1-(difluoromethyl)pyrazol-4-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-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylphenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363352) has the molecular formula C25H26F2N8O2 and a molecular weight of 508.53 g/mol. Its IUPAC name is 4-acetyl-1-[5-[4-amino-5-[1-(difluoromethyl)pyrazol-4-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-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylphenyl]-3,3-dimethylpiperazin-2-one
• PubChem CID: 130363352
• Molecular Formula: C25H26F2N8O2
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.21
• IUPAC Name: 4-acetyl-1-[5-[4-amino-5-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylphenyl]-3,3-dimethylpiperazin-2-one
• SMILES: CC(=O)N1CCN(c2cc(-c3cc(-c4cnn(C(F)F)c4)c4c(N)ncnn34)ccc2C)C(=O)C1(C)C
• InChI: InChI=1S/C25H26F2N8O2/c1-14-5-6-16(9-19(14)32-7-8-33(15(2)36)25(3,4)23(32)37)20-10-18(17-11-30-34(12-17)24(26)27)21-22(28)29-13-31-35(20)21/h5-6,9-13,24H,7-8H2,1-4H3,(H2,28,29,31)
• InChIKey: VBHDBJWOCOSCLU-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 114.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	3.52
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-(difluoromethyl)pyrazol-4-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-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylphenyl]-3,3-dimethylpiperazin-2-one (CID 130363352) is 4-acetyl-1-[5-[4-amino-5-[1-(difluoromethyl)pyrazol-4-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-[1-(difluoromethyl)pyrazol-4-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-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylphenyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cc(-c3cc(-c4cnn(C(F)F)c4)c4c(N)ncnn34)ccc2C)C(=O)C1(C)C.

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

The InChIKey is VBHDBJWOCOSCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N8O2/c1-14-5-6-16(9-19(14)32-7-8-33(15(2)36)25(3,4)23(32)37)20-10-18(17-11-30-34(12-17)24(26)27)21-22(28)29-13-31-35(20)21/h5-6,9-13,24H,7-8H2,1-4H3,(H2,28,29,31).

What are the key properties of 4-acetyl-1-[5-[4-amino-5-[1-(difluoromethyl)pyrazol-4-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-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylphenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 508.53 g/mol, XLogP of 3.52, 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-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylphenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).