6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylic acid

C21H21F3N2O5S — CID 22315074

IUPAC6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)C(CC2CCCC2)c2ccc(S(=O)(=O)C(F)(F)F)cc2)nc1
InChIInChI=1S/C21H21F3N2O5S/c22-21(23,24)32(30,31)16-8-5-14(6-9-16)17(11-13-3-1-2-4-13)19(27)26-18-10-7-15(12-25-18)20(28)29/h5-10,12-13,17H,1-4,11H2,(H,28,29)(H,25,26,27)
InChIKeyOGQCBOMDEJGLEM-UHFFFAOYSA-N
MW470.47 g/mol
LogP4.38
Rot. Bonds7

About 6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylic acid

6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylic acid (PubChem CID 22315074) has the molecular formula C21H21F3N2O5S and a molecular weight of 470.47 g/mol. Its IUPAC name is 6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylic acid
PubChem CID22315074
Molecular FormulaC21H21F3N2O5S
Molecular Weight470.47 g/mol
Exact Mass470.11
IUPAC Name6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)C(CC2CCCC2)c2ccc(S(=O)(=O)C(F)(F)F)cc2)nc1
InChIInChI=1S/C21H21F3N2O5S/c22-21(23,24)32(30,31)16-8-5-14(6-9-16)17(11-13-3-1-2-4-13)19(27)26-18-10-7-15(12-25-18)20(28)29/h5-10,12-13,17H,1-4,11H2,(H,28,29)(H,25,26,27)
InChIKeyOGQCBOMDEJGLEM-UHFFFAOYSA-N
XLogP4.38
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylic acid with MolForge

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Related Compounds

2-((3-((Trifluoromethyl)thio)phenyl)amino)-3-pyridinecarboxylic acid
CID 1202532
5-fluoro-N-(5-(1-hydroxy-1-(4-(methylsulfonyl)phenyl)propyl) pyridin-2-yl)-4-methylnicotinamide
CID 71010089
2-[[4-(Trifluoromethylsulfanyl)benzoyl]amino]pyridine-3-carboxylic acid
CID 162651284
5-Sulfamoyl-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 134158285
6-[2-(4-Methylsulfonyl-3-trifluoromethyl-phenyl)-3-(tetrahydro-pyran-2-yl)-propionylamino]-nicotinic acid methyl ester
CID 10029454
6-[2-(4-Methylsulfonyl-3-trifluoromethyl-phenyl)-3-(tetrahydro-pyran-2-yl)-propionylamino]-nicotinic acid
CID 10255417
3-cyclopentyl-N-pyridin-2-yl-2-(4-trifluoromethanesulfonyl-phenyl)-propionamide
CID 12088923
6-[[2-[[2-[(4-fluorophenyl)methyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylic acid
CID 16118412
6-[(5-Fluoro-2-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 18387469
6-[[2-Fluoro-5-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxylic acid
CID 18917523
6-(2-(Trifluoromethyl)benzamido)pyridine-3-carboxylic acid
CID 22099557
6-[(4-Fluoro-2-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 22099585

Frequently Asked Questions

What is the IUPAC name of 6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylic acid (CID 22315074) is 6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylic acid is O=C(O)c1ccc(NC(=O)C(CC2CCCC2)c2ccc(S(=O)(=O)C(F)(F)F)cc2)nc1.
What is the InChIKey of 6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is OGQCBOMDEJGLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O5S/c22-21(23,24)32(30,31)16-8-5-14(6-9-16)17(11-13-3-1-2-4-13)19(27)26-18-10-7-15(12-25-18)20(28)29/h5-10,12-13,17H,1-4,11H2,(H,28,29)(H,25,26,27).
What are the key properties of 6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylic acid?
6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 470.47 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 22315074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).