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

C23H25F3N6O3 — CID 130363056

IUPAC4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C(C)O)C(=O)C1(C)C
InChIInChI=1S/C23H25F3N6O3/c1-12(33)15-6-5-14(9-18(15)30-7-8-31(13(2)34)22(3,4)21(30)35)17-10-16(23(24,25)26)19-20(27)28-11-29-32(17)19/h5-6,9-12,33H,7-8H2,1-4H3,(H2,27,28,29)
InChIKeyLNYXAHOQVJSZRC-UHFFFAOYSA-N
MW490.49 g/mol
LogP3.02
Rot. Bonds3

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

4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363056) has the molecular formula C23H25F3N6O3 and a molecular weight of 490.49 g/mol. Its IUPAC name is 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one
PubChem CID130363056
Molecular FormulaC23H25F3N6O3
Molecular Weight490.49 g/mol
Exact Mass490.19
IUPAC Name4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C(C)O)C(=O)C1(C)C
InChIInChI=1S/C23H25F3N6O3/c1-12(33)15-6-5-14(9-18(15)30-7-8-31(13(2)34)22(3,4)21(30)35)17-10-16(23(24,25)26)19-20(27)28-11-29-32(17)19/h5-6,9-12,33H,7-8H2,1-4H3,(H2,27,28,29)
InChIKeyLNYXAHOQVJSZRC-UHFFFAOYSA-N
XLogP3.02
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(1-hydroxyethyl)phenyl]-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-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one (CID 130363056) is 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C(C)O)C(=O)C1(C)C.
What is the InChIKey of 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is LNYXAHOQVJSZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O3/c1-12(33)15-6-5-14(9-18(15)30-7-8-31(13(2)34)22(3,4)21(30)35)17-10-16(23(24,25)26)19-20(27)28-11-29-32(17)19/h5-6,9-12,33H,7-8H2,1-4H3,(H2,27,28,29).
What are the key properties of 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one?
4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 490.49 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(1-hydroxyethyl)phenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).