4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one

C21H20ClF3N6O2 — CID 130363239

IUPAC4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C(F)(F)F)C(=O)C1(C)C
InChIInChI=1S/C21H20ClF3N6O2/c1-11(32)30-7-6-29(19(33)20(30,2)3)16-8-12(4-5-13(16)21(23,24)25)15-9-14(22)17-18(26)27-10-28-31(15)17/h4-5,8-10H,6-7H2,1-3H3,(H2,26,27,28)
InChIKeyFRGRAJGEPOUXNR-UHFFFAOYSA-N
MW480.88 g/mol
LogP3.62
Rot. Bonds2

About 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one

4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363239) has the molecular formula C21H20ClF3N6O2 and a molecular weight of 480.88 g/mol. Its IUPAC name is 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one
PubChem CID130363239
Molecular FormulaC21H20ClF3N6O2
Molecular Weight480.88 g/mol
Exact Mass480.13
IUPAC Name4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C(F)(F)F)C(=O)C1(C)C
InChIInChI=1S/C21H20ClF3N6O2/c1-11(32)30-7-6-29(19(33)20(30,2)3)16-8-12(4-5-13(16)21(23,24)25)15-9-14(22)17-18(26)27-10-28-31(15)17/h4-5,8-10H,6-7H2,1-3H3,(H2,26,27,28)
InChIKeyFRGRAJGEPOUXNR-UHFFFAOYSA-N
XLogP3.62
TPSA96.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.88
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one (CID 130363239) is 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C(F)(F)F)C(=O)C1(C)C.
What is the InChIKey of 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is FRGRAJGEPOUXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N6O2/c1-11(32)30-7-6-29(19(33)20(30,2)3)16-8-12(4-5-13(16)21(23,24)25)15-9-14(22)17-18(26)27-10-28-31(15)17/h4-5,8-10H,6-7H2,1-3H3,(H2,26,27,28).
What are the key properties of 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one?
4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 480.88 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(trifluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).