4-ethylsulfanyl-2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]butanoic acid

C16H18FN3O2S — CID 108777948

IUPAC4-ethylsulfanyl-2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]butanoic acid
SMILESCCSCCC(Nc1ccc(-c2ccc(F)cc2)nn1)C(=O)O
InChIInChI=1S/C16H18FN3O2S/c1-2-23-10-9-14(16(21)22)18-15-8-7-13(19-20-15)11-3-5-12(17)6-4-11/h3-8,14H,2,9-10H2,1H3,(H,18,20)(H,21,22)
InChIKeyNOZFFKZPWOJXOR-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.29
Rot. Bonds8

About 4-ethylsulfanyl-2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]butanoic acid

4-ethylsulfanyl-2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]butanoic acid (PubChem CID 108777948) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-ethylsulfanyl-2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]butanoic acid
PubChem CID108777948
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC Name4-ethylsulfanyl-2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]butanoic acid
SMILESCCSCCC(Nc1ccc(-c2ccc(F)cc2)nn1)C(=O)O
InChIInChI=1S/C16H18FN3O2S/c1-2-23-10-9-14(16(21)22)18-15-8-7-13(19-20-15)11-3-5-12(17)6-4-11/h3-8,14H,2,9-10H2,1H3,(H,18,20)(H,21,22)
InChIKeyNOZFFKZPWOJXOR-UHFFFAOYSA-N
XLogP3.29
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]butanoic acid?
The IUPAC name of 4-ethylsulfanyl-2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]butanoic acid (CID 108777948) is 4-ethylsulfanyl-2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]butanoic acid.
What is the SMILES notation for 4-ethylsulfanyl-2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]butanoic acid?
The canonical SMILES for 4-ethylsulfanyl-2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]butanoic acid is CCSCCC(Nc1ccc(-c2ccc(F)cc2)nn1)C(=O)O.
What is the InChIKey of 4-ethylsulfanyl-2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]butanoic acid?
The InChIKey is NOZFFKZPWOJXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c1-2-23-10-9-14(16(21)22)18-15-8-7-13(19-20-15)11-3-5-12(17)6-4-11/h3-8,14H,2,9-10H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 4-ethylsulfanyl-2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]butanoic acid?
4-ethylsulfanyl-2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]butanoic acid has a molecular weight of 335.40 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]butanoic acid is sourced from PubChem (CID 108777948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).