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

C17H16F3N3O4 — CID 119187422

IUPAC2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoic acid
SMILESCc1cc(=O)c(C(=O)NC(C)(C)C(=O)O)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C17H16F3N3O4/c1-9-8-12(24)13(14(25)21-16(2,3)15(26)27)22-23(9)11-7-5-4-6-10(11)17(18,19)20/h4-8H,1-3H3,(H,21,25)(H,26,27)
InChIKeyNUZRXKIYCAKRHY-UHFFFAOYSA-N
MW383.33 g/mol
LogP2.15
Rot. Bonds4

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

2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoic acid (PubChem CID 119187422) has the molecular formula C17H16F3N3O4 and a molecular weight of 383.33 g/mol. Its IUPAC name is 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoic acid
PubChem CID119187422
Molecular FormulaC17H16F3N3O4
Molecular Weight383.33 g/mol
Exact Mass383.11
IUPAC Name2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoic acid
SMILESCc1cc(=O)c(C(=O)NC(C)(C)C(=O)O)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C17H16F3N3O4/c1-9-8-12(24)13(14(25)21-16(2,3)15(26)27)22-23(9)11-7-5-4-6-10(11)17(18,19)20/h4-8H,1-3H3,(H,21,25)(H,26,27)
InChIKeyNUZRXKIYCAKRHY-UHFFFAOYSA-N
XLogP2.15
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

methyl 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoate
CID 30886860
2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoic acid
CID 119198986
6-methyl-4-oxo-N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 18208505
6-methyl-N-[2-(methylamino)ethyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 119499946
N-(2-aminoethyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 119382037
N-(2-hydroxypropyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 78855377
6-methyl-N-(3-methylphenyl)-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 8871596
N-[2-[(2-fluorobenzoyl)amino]ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55974052
6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyridazine-3-carboxamide
CID 24655009
N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 56558876
N-(3-aminobutyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 119494839
6-methyl-4-oxo-N-pyridin-3-yl-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 51239028

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoic acid (CID 119187422) is 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoic acid is Cc1cc(=O)c(C(=O)NC(C)(C)C(=O)O)nn1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoic acid?
The InChIKey is NUZRXKIYCAKRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4/c1-9-8-12(24)13(14(25)21-16(2,3)15(26)27)22-23(9)11-7-5-4-6-10(11)17(18,19)20/h4-8H,1-3H3,(H,21,25)(H,26,27).
What are the key properties of 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoic acid?
2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoic acid has a molecular weight of 383.33 g/mol, XLogP of 2.15, 4 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]propanoic acid is sourced from PubChem (CID 119187422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).