2-[[2-(2,5-difluorophenyl)sulfanylethylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid

C24H25F3N2O3S — CID 11576561

IUPAC2-[[2-(2,5-difluorophenyl)sulfanylethylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid
SMILESCOc1ccc2ncc(F)c(CCCC(CNCCSc3cc(F)ccc3F)C(=O)O)c2c1
InChIInChI=1S/C24H25F3N2O3S/c1-32-17-6-8-22-19(12-17)18(21(27)14-29-22)4-2-3-15(24(30)31)13-28-9-10-33-23-11-16(25)5-7-20(23)26/h5-8,11-12,14-15,28H,2-4,9-10,13H2,1H3,(H,30,31)
InChIKeyXWSCASQNIZZFQL-UHFFFAOYSA-N
MW478.54 g/mol
LogP5.07
Rot. Bonds12

About 2-[[2-(2,5-difluorophenyl)sulfanylethylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid

2-[[2-(2,5-difluorophenyl)sulfanylethylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid (PubChem CID 11576561) has the molecular formula C24H25F3N2O3S and a molecular weight of 478.54 g/mol. Its IUPAC name is 2-[[2-(2,5-difluorophenyl)sulfanylethylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid.

Molecular Properties

Compound Name2-[[2-(2,5-difluorophenyl)sulfanylethylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid
PubChem CID11576561
Molecular FormulaC24H25F3N2O3S
Molecular Weight478.54 g/mol
Exact Mass478.15
IUPAC Name2-[[2-(2,5-difluorophenyl)sulfanylethylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid
SMILESCOc1ccc2ncc(F)c(CCCC(CNCCSc3cc(F)ccc3F)C(=O)O)c2c1
InChIInChI=1S/C24H25F3N2O3S/c1-32-17-6-8-22-19(12-17)18(21(27)14-29-22)4-2-3-15(24(30)31)13-28-9-10-33-23-11-16(25)5-7-20(23)26/h5-8,11-12,14-15,28H,2-4,9-10,13H2,1H3,(H,30,31)
InChIKeyXWSCASQNIZZFQL-UHFFFAOYSA-N
XLogP5.07
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 55.07
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 2-[[2-(2,5-difluorophenyl)sulfanylethylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid?
The IUPAC name of 2-[[2-(2,5-difluorophenyl)sulfanylethylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid (CID 11576561) is 2-[[2-(2,5-difluorophenyl)sulfanylethylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid.
What is the SMILES notation for 2-[[2-(2,5-difluorophenyl)sulfanylethylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid?
The canonical SMILES for 2-[[2-(2,5-difluorophenyl)sulfanylethylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid is COc1ccc2ncc(F)c(CCCC(CNCCSc3cc(F)ccc3F)C(=O)O)c2c1.
What is the InChIKey of 2-[[2-(2,5-difluorophenyl)sulfanylethylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid?
The InChIKey is XWSCASQNIZZFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O3S/c1-32-17-6-8-22-19(12-17)18(21(27)14-29-22)4-2-3-15(24(30)31)13-28-9-10-33-23-11-16(25)5-7-20(23)26/h5-8,11-12,14-15,28H,2-4,9-10,13H2,1H3,(H,30,31).
What are the key properties of 2-[[2-(2,5-difluorophenyl)sulfanylethylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid?
2-[[2-(2,5-difluorophenyl)sulfanylethylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid has a molecular weight of 478.54 g/mol, XLogP of 5.07, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-difluorophenyl)sulfanylethylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid is sourced from PubChem (CID 11576561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).