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

C26H29FN8O4S — CID 130363779

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

4-acetyl-1-[5-[4-amino-5-(1-propan-2-ylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363779) has the molecular formula C26H29FN8O4S and a molecular weight of 568.64 g/mol. Its IUPAC name is 4-acetyl-1-[5-[4-amino-5-(1-propan-2-ylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-acetyl-1-[5-[4-amino-5-(1-propan-2-ylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
• PubChem CID: 130363779
• Molecular Formula: C26H29FN8O4S
• Molecular Weight: 568.64 g/mol
• Exact Mass: 568.20
• IUPAC Name: 4-acetyl-1-[5-[4-amino-5-(1-propan-2-ylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
• SMILES: CC(=O)N1CCN(c2cc(-c3cc(-c4cnn(S(=O)(=O)C(C)C)c4)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C
• InChI: InChI=1S/C26H29FN8O4S/c1-15(2)40(38,39)34-13-18(12-30-34)19-11-21(35-23(19)24(28)29-14-31-35)17-6-7-20(27)22(10-17)32-8-9-33(16(3)36)26(4,5)25(32)37/h6-7,10-15H,8-9H2,1-5H3,(H2,28,29,31)
• InChIKey: RSAPFVJNAKBWLT-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 148.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.64
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-acetyl-1-[5-[4-amino-5-(1-propan-2-ylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one (CID 130363779) is 4-acetyl-1-[5-[4-amino-5-(1-propan-2-ylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one.

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

The canonical SMILES for 4-acetyl-1-[5-[4-amino-5-(1-propan-2-ylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cc(-c3cc(-c4cnn(S(=O)(=O)C(C)C)c4)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C.

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

The InChIKey is RSAPFVJNAKBWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O4S/c1-15(2)40(38,39)34-13-18(12-30-34)19-11-21(35-23(19)24(28)29-14-31-35)17-6-7-20(27)22(10-17)32-8-9-33(16(3)36)26(4,5)25(32)37/h6-7,10-15H,8-9H2,1-5H3,(H2,28,29,31).

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

4-acetyl-1-[5-[4-amino-5-(1-propan-2-ylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 568.64 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-1-[5-[4-amino-5-(1-propan-2-ylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).