2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C11H12F3N3O4 — CID 79265269

IUPAC2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1n[nH]c(=O)c(C(=O)N(CC(=O)O)CC(F)(F)F)c1C
InChIInChI=1S/C11H12F3N3O4/c1-5-6(2)15-16-9(20)8(5)10(21)17(3-7(18)19)4-11(12,13)14/h3-4H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyAMIIQOVVJLXJKH-UHFFFAOYSA-N
MW307.23 g/mol
LogP0.48
Rot. Bonds4

About 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79265269) has the molecular formula C11H12F3N3O4 and a molecular weight of 307.23 g/mol. Its IUPAC name is 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79265269
Molecular FormulaC11H12F3N3O4
Molecular Weight307.23 g/mol
Exact Mass307.08
IUPAC Name2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1n[nH]c(=O)c(C(=O)N(CC(=O)O)CC(F)(F)F)c1C
InChIInChI=1S/C11H12F3N3O4/c1-5-6(2)15-16-9(20)8(5)10(21)17(3-7(18)19)4-11(12,13)14/h3-4H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyAMIIQOVVJLXJKH-UHFFFAOYSA-N
XLogP0.48
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79265269) is 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1n[nH]c(=O)c(C(=O)N(CC(=O)O)CC(F)(F)F)c1C.
What is the InChIKey of 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is AMIIQOVVJLXJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O4/c1-5-6(2)15-16-9(20)8(5)10(21)17(3-7(18)19)4-11(12,13)14/h3-4H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 307.23 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79265269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).