3-[ethyl-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid

C23H22F4N4O4S — CID 154674674

IUPAC3-[ethyl-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)c1cccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(-c3cc(F)ccc3C)n2)n1
InChIInChI=1S/C23H22F4N4O4S/c1-3-31(12-11-21(32)33)19-5-4-6-20(29-19)36(34,35)30-18-10-9-17(23(25,26)27)22(28-18)16-13-15(24)8-7-14(16)2/h4-10,13H,3,11-12H2,1-2H3,(H,28,30)(H,32,33)
InChIKeyZKRJEGXOFFFCTM-UHFFFAOYSA-N
MW526.51 g/mol
LogP4.71
Rot. Bonds9

About 3-[ethyl-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid

3-[ethyl-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid (PubChem CID 154674674) has the molecular formula C23H22F4N4O4S and a molecular weight of 526.51 g/mol. Its IUPAC name is 3-[ethyl-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid
PubChem CID154674674
Molecular FormulaC23H22F4N4O4S
Molecular Weight526.51 g/mol
Exact Mass526.13
IUPAC Name3-[ethyl-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)c1cccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(-c3cc(F)ccc3C)n2)n1
InChIInChI=1S/C23H22F4N4O4S/c1-3-31(12-11-21(32)33)19-5-4-6-20(29-19)36(34,35)30-18-10-9-17(23(25,26)27)22(28-18)16-13-15(24)8-7-14(16)2/h4-10,13H,3,11-12H2,1-2H3,(H,28,30)(H,32,33)
InChIKeyZKRJEGXOFFFCTM-UHFFFAOYSA-N
XLogP4.71
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[6-[[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid
CID 154674709
3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid
CID 154674653
6-fluoro-N-[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
CID 134344498
3-[cyclopropylmethyl-[6-[[6-[2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid
CID 164745306
2-[(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid
CID 155046831
(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
CID 134308381
6-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
CID 134308296
tert-butyl 3-(cyclobutylamino)propanoate;tert-butyl 3-[cyclobutyl-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoate;3-[cyclobutyl-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;6-fluoro-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
CID 165059341
3-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-2-yl]propanoic acid
CID 155046838
1-[[[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 155046816
N-[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-2-(3-hydroxy-3-methylazetidin-1-yl)pyridine-4-sulfonamide
CID 134306826
2-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-6-propylpiperidine-4-carboxylic acid
CID 134345688

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid (CID 154674674) is 3-[ethyl-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid is CCN(CCC(=O)O)c1cccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(-c3cc(F)ccc3C)n2)n1.
What is the InChIKey of 3-[ethyl-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid?
The InChIKey is ZKRJEGXOFFFCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O4S/c1-3-31(12-11-21(32)33)19-5-4-6-20(29-19)36(34,35)30-18-10-9-17(23(25,26)27)22(28-18)16-13-15(24)8-7-14(16)2/h4-10,13H,3,11-12H2,1-2H3,(H,28,30)(H,32,33).
What are the key properties of 3-[ethyl-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid?
3-[ethyl-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid has a molecular weight of 526.51 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 154674674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).