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

C26H27FN8O4S — CID 130363641

IUPAC4-acetyl-1-[5-[4-amino-5-(1-cyclopropylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cc(-c3cc(-c4cnn(S(=O)(=O)C5CC5)c4)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C
InChIInChI=1S/C26H27FN8O4S/c1-15(36)33-9-8-32(25(37)26(33,2)3)22-10-16(4-7-20(22)27)21-11-19(23-24(28)29-14-31-35(21)23)17-12-30-34(13-17)40(38,39)18-5-6-18/h4,7,10-14,18H,5-6,8-9H2,1-3H3,(H2,28,29,31)
InChIKeyUQAAURYLKXZENW-UHFFFAOYSA-N
MW566.62 g/mol
LogP2.30
Rot. Bonds5

About 4-acetyl-1-[5-[4-amino-5-(1-cyclopropylsulfonylpyrazol-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-cyclopropylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363641) has the molecular formula C26H27FN8O4S and a molecular weight of 566.62 g/mol. Its IUPAC name is 4-acetyl-1-[5-[4-amino-5-(1-cyclopropylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-acetyl-1-[5-[4-amino-5-(1-cyclopropylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
PubChem CID130363641
Molecular FormulaC26H27FN8O4S
Molecular Weight566.62 g/mol
Exact Mass566.19
IUPAC Name4-acetyl-1-[5-[4-amino-5-(1-cyclopropylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cc(-c3cc(-c4cnn(S(=O)(=O)C5CC5)c4)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C
InChIInChI=1S/C26H27FN8O4S/c1-15(36)33-9-8-32(25(37)26(33,2)3)22-10-16(4-7-20(22)27)21-11-19(23-24(28)29-14-31-35(21)23)17-12-30-34(13-17)40(38,39)18-5-6-18/h4,7,10-14,18H,5-6,8-9H2,1-3H3,(H2,28,29,31)
InChIKeyUQAAURYLKXZENW-UHFFFAOYSA-N
XLogP2.30
TPSA148.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.62
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-acetyl-1-[5-[4-amino-5-(1-cyclopropylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[5-[4-amino-5-(1-cyclopropylsulfonylpyrazol-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-cyclopropylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one (CID 130363641) is 4-acetyl-1-[5-[4-amino-5-(1-cyclopropylsulfonylpyrazol-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-cyclopropylsulfonylpyrazol-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-cyclopropylsulfonylpyrazol-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)C5CC5)c4)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C.
What is the InChIKey of 4-acetyl-1-[5-[4-amino-5-(1-cyclopropylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is UQAAURYLKXZENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O4S/c1-15(36)33-9-8-32(25(37)26(33,2)3)22-10-16(4-7-20(22)27)21-11-19(23-24(28)29-14-31-35(21)23)17-12-30-34(13-17)40(38,39)18-5-6-18/h4,7,10-14,18H,5-6,8-9H2,1-3H3,(H2,28,29,31).
What are the key properties of 4-acetyl-1-[5-[4-amino-5-(1-cyclopropylsulfonylpyrazol-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-cyclopropylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 566.62 g/mol, XLogP of 2.30, 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-cyclopropylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).