2-ethyl-2-[[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]methyl]butanoic acid

C18H20FN3O4 — CID 120533304

IUPAC2-ethyl-2-[[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)c1ccc(=O)n(-c2ccccc2F)n1)C(=O)O
InChIInChI=1S/C18H20FN3O4/c1-3-18(4-2,17(25)26)11-20-16(24)13-9-10-15(23)22(21-13)14-8-6-5-7-12(14)19/h5-10H,3-4,11H2,1-2H3,(H,20,24)(H,25,26)
InChIKeyJJXQPLKVMUAXTE-UHFFFAOYSA-N
MW361.37 g/mol
LogP1.99
Rot. Bonds7

About 2-ethyl-2-[[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]methyl]butanoic acid

2-ethyl-2-[[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]methyl]butanoic acid (PubChem CID 120533304) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is 2-ethyl-2-[[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]methyl]butanoic acid
PubChem CID120533304
Molecular FormulaC18H20FN3O4
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name2-ethyl-2-[[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)c1ccc(=O)n(-c2ccccc2F)n1)C(=O)O
InChIInChI=1S/C18H20FN3O4/c1-3-18(4-2,17(25)26)11-20-16(24)13-9-10-15(23)22(21-13)14-8-6-5-7-12(14)19/h5-10H,3-4,11H2,1-2H3,(H,20,24)(H,25,26)
InChIKeyJJXQPLKVMUAXTE-UHFFFAOYSA-N
XLogP1.99
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]heptanoic acid
CID 120524043
2-[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]pentanoic acid
CID 120534639
3-[ethyl-[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]propanoic acid
CID 120516708
N-[(3-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 166397699
N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 167473627
N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 167473534
N-[2-(ethylamino)ethyl]-6-oxo-1-phenylpyridazine-3-carboxamide
CID 119508020
N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 167473587
1-(2-fluorophenyl)-6-oxo-N-phenyl-N-prop-2-enylpyridazine-3-carboxamide
CID 122133066
N-(5-chloro-1-methylbenzimidazol-2-yl)-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 99635015
3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119249216
2-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-2-ethylbutanoic acid
CID 107499474

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]methyl]butanoic acid (CID 120533304) is 2-ethyl-2-[[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]methyl]butanoic acid is CCC(CC)(CNC(=O)c1ccc(=O)n(-c2ccccc2F)n1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]methyl]butanoic acid?
The InChIKey is JJXQPLKVMUAXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4/c1-3-18(4-2,17(25)26)11-20-16(24)13-9-10-15(23)22(21-13)14-8-6-5-7-12(14)19/h5-10H,3-4,11H2,1-2H3,(H,20,24)(H,25,26).
What are the key properties of 2-ethyl-2-[[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]methyl]butanoic acid?
2-ethyl-2-[[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]methyl]butanoic acid has a molecular weight of 361.37 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]methyl]butanoic acid is sourced from PubChem (CID 120533304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).