2-[[6-(4-fluorophenyl)-5-hydroxy-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid

C21H15F4N3O5 — CID 54739139

IUPAC2-[[6-(4-fluorophenyl)-5-hydroxy-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c(-c2ccc(F)cc2)nn(Cc2ccccc2C(F)(F)F)c1=O
InChIInChI=1S/C21H15F4N3O5/c22-13-7-5-11(6-8-13)17-18(31)16(19(32)26-9-15(29)30)20(33)28(27-17)10-12-3-1-2-4-14(12)21(23,24)25/h1-8,31H,9-10H2,(H,26,32)(H,29,30)
InChIKeyKTHXHKBAWDUYPD-UHFFFAOYSA-N
MW465.36 g/mol
LogP2.64
Rot. Bonds6

About 2-[[6-(4-fluorophenyl)-5-hydroxy-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid

2-[[6-(4-fluorophenyl)-5-hydroxy-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid (PubChem CID 54739139) has the molecular formula C21H15F4N3O5 and a molecular weight of 465.36 g/mol. Its IUPAC name is 2-[[6-(4-fluorophenyl)-5-hydroxy-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-(4-fluorophenyl)-5-hydroxy-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid
PubChem CID54739139
Molecular FormulaC21H15F4N3O5
Molecular Weight465.36 g/mol
Exact Mass465.09
IUPAC Name2-[[6-(4-fluorophenyl)-5-hydroxy-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c(-c2ccc(F)cc2)nn(Cc2ccccc2C(F)(F)F)c1=O
InChIInChI=1S/C21H15F4N3O5/c22-13-7-5-11(6-8-13)17-18(31)16(19(32)26-9-15(29)30)20(33)28(27-17)10-12-3-1-2-4-14(12)21(23,24)25/h1-8,31H,9-10H2,(H,26,32)(H,29,30)
InChIKeyKTHXHKBAWDUYPD-UHFFFAOYSA-N
XLogP2.64
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[6-(4-fluorophenyl)-5-hydroxy-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]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-[[6-(4-fluorophenyl)-5-hydroxy-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-(4-fluorophenyl)-5-hydroxy-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid (CID 54739139) is 2-[[6-(4-fluorophenyl)-5-hydroxy-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-(4-fluorophenyl)-5-hydroxy-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-(4-fluorophenyl)-5-hydroxy-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c(-c2ccc(F)cc2)nn(Cc2ccccc2C(F)(F)F)c1=O.
What is the InChIKey of 2-[[6-(4-fluorophenyl)-5-hydroxy-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid?
The InChIKey is KTHXHKBAWDUYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O5/c22-13-7-5-11(6-8-13)17-18(31)16(19(32)26-9-15(29)30)20(33)28(27-17)10-12-3-1-2-4-14(12)21(23,24)25/h1-8,31H,9-10H2,(H,26,32)(H,29,30).
What are the key properties of 2-[[6-(4-fluorophenyl)-5-hydroxy-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid?
2-[[6-(4-fluorophenyl)-5-hydroxy-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid has a molecular weight of 465.36 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-fluorophenyl)-5-hydroxy-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 54739139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).