2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoic acid

C18H18F3N3O4 — CID 119198986

IUPAC2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O)C(=O)O
InChIInChI=1S/C18H18F3N3O4/c1-4-17(3,16(27)28)22-15(26)14-13(25)9-10(2)24(23-14)12-8-6-5-7-11(12)18(19,20)21/h5-9H,4H2,1-3H3,(H,22,26)(H,27,28)
InChIKeyPCPVZAWEXOXHCY-UHFFFAOYSA-N
MW397.35 g/mol
LogP2.54
Rot. Bonds5

About 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoic acid

2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoic acid (PubChem CID 119198986) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoic acid
PubChem CID119198986
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Name2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O)C(=O)O
InChIInChI=1S/C18H18F3N3O4/c1-4-17(3,16(27)28)22-15(26)14-13(25)9-10(2)24(23-14)12-8-6-5-7-11(12)18(19,20)21/h5-9H,4H2,1-3H3,(H,22,26)(H,27,28)
InChIKeyPCPVZAWEXOXHCY-UHFFFAOYSA-N
XLogP2.54
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoic acid?
The IUPAC name of 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoic acid (CID 119198986) is 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoic acid is CCC(C)(NC(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O)C(=O)O.
What is the InChIKey of 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoic acid?
The InChIKey is PCPVZAWEXOXHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c1-4-17(3,16(27)28)22-15(26)14-13(25)9-10(2)24(23-14)12-8-6-5-7-11(12)18(19,20)21/h5-9H,4H2,1-3H3,(H,22,26)(H,27,28).
What are the key properties of 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoic acid?
2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoic acid has a molecular weight of 397.35 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119198986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).