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

C25H24F4N8O2 — CID 130363204

IUPAC4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C
InChIInChI=1S/C25H24F4N8O2/c1-14(38)35-9-8-34(23(39)24(35,2)3)20-10-15(4-5-17(20)26)19-11-16(21-22(30)31-13-33-37(19)21)18-6-7-32-36(18)12-25(27,28)29/h4-7,10-11,13H,8-9,12H2,1-3H3,(H2,30,31,33)
InChIKeyFBTWENJWLXFWCX-UHFFFAOYSA-N
MW544.51 g/mol
LogP3.52
Rot. Bonds4

About 4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-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-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363204) has the molecular formula C25H24F4N8O2 and a molecular weight of 544.51 g/mol. Its IUPAC name is 4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-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-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
PubChem CID130363204
Molecular FormulaC25H24F4N8O2
Molecular Weight544.51 g/mol
Exact Mass544.20
IUPAC Name4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C
InChIInChI=1S/C25H24F4N8O2/c1-14(38)35-9-8-34(23(39)24(35,2)3)20-10-15(4-5-17(20)26)19-11-16(21-22(30)31-13-33-37(19)21)18-6-7-32-36(18)12-25(27,28)29/h4-7,10-11,13H,8-9,12H2,1-3H3,(H2,30,31,33)
InChIKeyFBTWENJWLXFWCX-UHFFFAOYSA-N
XLogP3.52
TPSA114.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-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-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one (CID 130363204) is 4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-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-[2-(2,2,2-trifluoroethyl)pyrazol-3-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-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C.
What is the InChIKey of 4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is FBTWENJWLXFWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N8O2/c1-14(38)35-9-8-34(23(39)24(35,2)3)20-10-15(4-5-17(20)26)19-11-16(21-22(30)31-13-33-37(19)21)18-6-7-32-36(18)12-25(27,28)29/h4-7,10-11,13H,8-9,12H2,1-3H3,(H2,30,31,33).
What are the key properties of 4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-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-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 544.51 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-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).