3-[[6-[[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid

C24H25F3N4O4S — CID 154674709

IUPAC3-[[6-[[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)c1cccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(-c3c(C)cccc3C)n2)n1
InChIInChI=1S/C24H25F3N4O4S/c1-4-31(14-13-21(32)33)19-9-6-10-20(29-19)36(34,35)30-18-12-11-17(24(25,26)27)23(28-18)22-15(2)7-5-8-16(22)3/h5-12H,4,13-14H2,1-3H3,(H,28,30)(H,32,33)
InChIKeyJGWOZGKGXNZVJN-UHFFFAOYSA-N
MW522.55 g/mol
LogP4.88
Rot. Bonds9

About 3-[[6-[[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid

3-[[6-[[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid (PubChem CID 154674709) has the molecular formula C24H25F3N4O4S and a molecular weight of 522.55 g/mol. Its IUPAC name is 3-[[6-[[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[6-[[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid
PubChem CID154674709
Molecular FormulaC24H25F3N4O4S
Molecular Weight522.55 g/mol
Exact Mass522.15
IUPAC Name3-[[6-[[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)c1cccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(-c3c(C)cccc3C)n2)n1
InChIInChI=1S/C24H25F3N4O4S/c1-4-31(14-13-21(32)33)19-9-6-10-20(29-19)36(34,35)30-18-12-11-17(24(25,26)27)23(28-18)22-15(2)7-5-8-16(22)3/h5-12H,4,13-14H2,1-3H3,(H,28,30)(H,32,33)
InChIKeyJGWOZGKGXNZVJN-UHFFFAOYSA-N
XLogP4.88
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[ethyl-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid
CID 154674674
3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid
CID 154674653
3-[cyclopropylmethyl-[6-[[6-[2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid
CID 164745306
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
6-fluoro-N-[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
CID 134344498
ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate
CID 154674773
2-[(3S)-3-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 154674700
2-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-6-propylpiperidine-4-carboxylic acid
CID 134345688
6-[(4-hydroxyoxan-3-yl)amino]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
CID 134306583
2-[1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-methylpiperidin-4-yl]acetic acid
CID 155046892

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[6-[[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid (CID 154674709) is 3-[[6-[[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[6-[[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[6-[[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)c1cccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(-c3c(C)cccc3C)n2)n1.
What is the InChIKey of 3-[[6-[[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid?
The InChIKey is JGWOZGKGXNZVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O4S/c1-4-31(14-13-21(32)33)19-9-6-10-20(29-19)36(34,35)30-18-12-11-17(24(25,26)27)23(28-18)22-15(2)7-5-8-16(22)3/h5-12H,4,13-14H2,1-3H3,(H,28,30)(H,32,33).
What are the key properties of 3-[[6-[[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid?
3-[[6-[[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid has a molecular weight of 522.55 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-ethylamino]propanoic acid is sourced from PubChem (CID 154674709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).