4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluoro-N-methylanilino]butanoic acid

C20H23FN2O2S — CID 121446965

IUPAC4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluoro-N-methylanilino]butanoic acid
SMILESCN(CCCC(=O)O)c1ccc(-c2cccnc2SC2CCC2)cc1F
InChIInChI=1S/C20H23FN2O2S/c1-23(12-4-8-19(24)25)18-10-9-14(13-17(18)21)16-7-3-11-22-20(16)26-15-5-2-6-15/h3,7,9-11,13,15H,2,4-6,8,12H2,1H3,(H,24,25)
InChIKeyKBJKMLWZVUUDRE-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.83
Rot. Bonds8

About 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluoro-N-methylanilino]butanoic acid

4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluoro-N-methylanilino]butanoic acid (PubChem CID 121446965) has the molecular formula C20H23FN2O2S and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluoro-N-methylanilino]butanoic acid.

Molecular Properties

Compound Name4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluoro-N-methylanilino]butanoic acid
PubChem CID121446965
Molecular FormulaC20H23FN2O2S
Molecular Weight374.48 g/mol
Exact Mass374.15
IUPAC Name4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluoro-N-methylanilino]butanoic acid
SMILESCN(CCCC(=O)O)c1ccc(-c2cccnc2SC2CCC2)cc1F
InChIInChI=1S/C20H23FN2O2S/c1-23(12-4-8-19(24)25)18-10-9-14(13-17(18)21)16-7-3-11-22-20(16)26-15-5-2-6-15/h3,7,9-11,13,15H,2,4-6,8,12H2,1H3,(H,24,25)
InChIKeyKBJKMLWZVUUDRE-UHFFFAOYSA-N
XLogP4.83
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluoro-N-methylanilino]butanoic acid?
The IUPAC name of 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluoro-N-methylanilino]butanoic acid (CID 121446965) is 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluoro-N-methylanilino]butanoic acid.
What is the SMILES notation for 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluoro-N-methylanilino]butanoic acid?
The canonical SMILES for 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluoro-N-methylanilino]butanoic acid is CN(CCCC(=O)O)c1ccc(-c2cccnc2SC2CCC2)cc1F.
What is the InChIKey of 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluoro-N-methylanilino]butanoic acid?
The InChIKey is KBJKMLWZVUUDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2S/c1-23(12-4-8-19(24)25)18-10-9-14(13-17(18)21)16-7-3-11-22-20(16)26-15-5-2-6-15/h3,7,9-11,13,15H,2,4-6,8,12H2,1H3,(H,24,25).
What are the key properties of 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluoro-N-methylanilino]butanoic acid?
4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluoro-N-methylanilino]butanoic acid has a molecular weight of 374.48 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluoro-N-methylanilino]butanoic acid is sourced from PubChem (CID 121446965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).