4-[[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluorophenyl]methylamino]butanoic acid

C20H23FN2O2S — CID 151592596

IUPAC4-[[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluorophenyl]methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ccc(-c2cccnc2SC2CCC2)cc1F
InChIInChI=1S/C20H23FN2O2S/c21-18-12-14(8-9-15(18)13-22-10-3-7-19(24)25)17-6-2-11-23-20(17)26-16-4-1-5-16/h2,6,8-9,11-12,16,22H,1,3-5,7,10,13H2,(H,24,25)
InChIKeyQIUPAPTXXUPLQH-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.49
Rot. Bonds9

About 4-[[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluorophenyl]methylamino]butanoic acid

4-[[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluorophenyl]methylamino]butanoic acid (PubChem CID 151592596) 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-fluorophenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluorophenyl]methylamino]butanoic acid
PubChem CID151592596
Molecular FormulaC20H23FN2O2S
Molecular Weight374.48 g/mol
Exact Mass374.15
IUPAC Name4-[[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluorophenyl]methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ccc(-c2cccnc2SC2CCC2)cc1F
InChIInChI=1S/C20H23FN2O2S/c21-18-12-14(8-9-15(18)13-22-10-3-7-19(24)25)17-6-2-11-23-20(17)26-16-4-1-5-16/h2,6,8-9,11-12,16,22H,1,3-5,7,10,13H2,(H,24,25)
InChIKeyQIUPAPTXXUPLQH-UHFFFAOYSA-N
XLogP4.49
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluorophenyl]methylamino]butanoic acid?
The IUPAC name of 4-[[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluorophenyl]methylamino]butanoic acid (CID 151592596) is 4-[[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluorophenyl]methylamino]butanoic acid.
What is the SMILES notation for 4-[[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluorophenyl]methylamino]butanoic acid?
The canonical SMILES for 4-[[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluorophenyl]methylamino]butanoic acid is O=C(O)CCCNCc1ccc(-c2cccnc2SC2CCC2)cc1F.
What is the InChIKey of 4-[[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluorophenyl]methylamino]butanoic acid?
The InChIKey is QIUPAPTXXUPLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2S/c21-18-12-14(8-9-15(18)13-22-10-3-7-19(24)25)17-6-2-11-23-20(17)26-16-4-1-5-16/h2,6,8-9,11-12,16,22H,1,3-5,7,10,13H2,(H,24,25).
What are the key properties of 4-[[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluorophenyl]methylamino]butanoic acid?
4-[[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluorophenyl]methylamino]butanoic acid has a molecular weight of 374.48 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluorophenyl]methylamino]butanoic acid is sourced from PubChem (CID 151592596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).