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

C25H26F2N8O3 — CID 130363267

About 4-acetyl-1-[5-[4-amino-5-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-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-methoxyphenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363267) has the molecular formula C25H26F2N8O3 and a molecular weight of 524.53 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-methoxyphenyl]-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-methoxyphenyl]-3,3-dimethylpiperazin-2-one
• PubChem CID: 130363267
• Molecular Formula: C25H26F2N8O3
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.21
• 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-methoxyphenyl]-3,3-dimethylpiperazin-2-one
• SMILES: COc1ccc(-c2cc(-c3cnn(C(F)F)c3)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O
• InChI: InChI=1S/C25H26F2N8O3/c1-14(36)33-8-7-32(23(37)25(33,2)3)19-9-15(5-6-20(19)38-4)18-10-17(16-11-30-34(12-16)24(26)27)21-22(28)29-13-31-35(18)21/h5-6,9-13,24H,7-8H2,1-4H3,(H2,28,29,31)
• InChIKey: RYNRSCNMAYAYPN-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 123.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-methoxyphenyl]-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-methoxyphenyl]-3,3-dimethylpiperazin-2-one (CID 130363267) is 4-acetyl-1-[5-[4-amino-5-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-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-methoxyphenyl]-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-methoxyphenyl]-3,3-dimethylpiperazin-2-one is COc1ccc(-c2cc(-c3cnn(C(F)F)c3)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O.

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-methoxyphenyl]-3,3-dimethylpiperazin-2-one?

The InChIKey is RYNRSCNMAYAYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N8O3/c1-14(36)33-8-7-32(23(37)25(33,2)3)19-9-15(5-6-20(19)38-4)18-10-17(16-11-30-34(12-16)24(26)27)21-22(28)29-13-31-35(18)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-methoxyphenyl]-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-methoxyphenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 524.53 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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-methoxyphenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).