5-amino-1-benzyl-7-(trifluoromethyl)-4H-pyrido[3,4-b]pyrazine-2,3-dione

C15H11F3N4O2 — CID 52934199

IUPAC5-amino-1-benzyl-7-(trifluoromethyl)-4H-pyrido[3,4-b]pyrazine-2,3-dione
SMILESNc1nc(C(F)(F)F)cc2c1[nH]c(=O)c(=O)n2Cc1ccccc1
InChIInChI=1S/C15H11F3N4O2/c16-15(17,18)10-6-9-11(12(19)20-10)21-13(23)14(24)22(9)7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,19,20)(H,21,23)
InChIKeyQBKKTOSZSHHEFF-UHFFFAOYSA-N
MW336.27 g/mol
LogP1.73
Rot. Bonds2

About 5-amino-1-benzyl-7-(trifluoromethyl)-4H-pyrido[3,4-b]pyrazine-2,3-dione

5-amino-1-benzyl-7-(trifluoromethyl)-4H-pyrido[3,4-b]pyrazine-2,3-dione (PubChem CID 52934199) has the molecular formula C15H11F3N4O2 and a molecular weight of 336.27 g/mol. Its IUPAC name is 5-amino-1-benzyl-7-(trifluoromethyl)-4H-pyrido[3,4-b]pyrazine-2,3-dione.

Molecular Properties

Compound Name5-amino-1-benzyl-7-(trifluoromethyl)-4H-pyrido[3,4-b]pyrazine-2,3-dione
PubChem CID52934199
Molecular FormulaC15H11F3N4O2
Molecular Weight336.27 g/mol
Exact Mass336.08
IUPAC Name5-amino-1-benzyl-7-(trifluoromethyl)-4H-pyrido[3,4-b]pyrazine-2,3-dione
SMILESNc1nc(C(F)(F)F)cc2c1[nH]c(=O)c(=O)n2Cc1ccccc1
InChIInChI=1S/C15H11F3N4O2/c16-15(17,18)10-6-9-11(12(19)20-10)21-13(23)14(24)22(9)7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,19,20)(H,21,23)
InChIKeyQBKKTOSZSHHEFF-UHFFFAOYSA-N
XLogP1.73
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-benzyl-7-(trifluoromethyl)-4H-pyrido[3,4-b]pyrazine-2,3-dione?
The IUPAC name of 5-amino-1-benzyl-7-(trifluoromethyl)-4H-pyrido[3,4-b]pyrazine-2,3-dione (CID 52934199) is 5-amino-1-benzyl-7-(trifluoromethyl)-4H-pyrido[3,4-b]pyrazine-2,3-dione.
What is the SMILES notation for 5-amino-1-benzyl-7-(trifluoromethyl)-4H-pyrido[3,4-b]pyrazine-2,3-dione?
The canonical SMILES for 5-amino-1-benzyl-7-(trifluoromethyl)-4H-pyrido[3,4-b]pyrazine-2,3-dione is Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)c(=O)n2Cc1ccccc1.
What is the InChIKey of 5-amino-1-benzyl-7-(trifluoromethyl)-4H-pyrido[3,4-b]pyrazine-2,3-dione?
The InChIKey is QBKKTOSZSHHEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O2/c16-15(17,18)10-6-9-11(12(19)20-10)21-13(23)14(24)22(9)7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,19,20)(H,21,23).
What are the key properties of 5-amino-1-benzyl-7-(trifluoromethyl)-4H-pyrido[3,4-b]pyrazine-2,3-dione?
5-amino-1-benzyl-7-(trifluoromethyl)-4H-pyrido[3,4-b]pyrazine-2,3-dione has a molecular weight of 336.27 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-benzyl-7-(trifluoromethyl)-4H-pyrido[3,4-b]pyrazine-2,3-dione is sourced from PubChem (CID 52934199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).