methyl 6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylate

C22H23F3N2O5S — CID 54296516

IUPACmethyl 6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C(CC2CCCC2)c2ccc(S(=O)(=O)C(F)(F)F)cc2)nc1
InChIInChI=1S/C22H23F3N2O5S/c1-32-21(29)16-8-11-19(26-13-16)27-20(28)18(12-14-4-2-3-5-14)15-6-9-17(10-7-15)33(30,31)22(23,24)25/h6-11,13-14,18H,2-5,12H2,1H3,(H,26,27,28)
InChIKeySBDSHCDZEWFJNQ-UHFFFAOYSA-N
MW484.50 g/mol
LogP4.46
Rot. Bonds7

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

methyl 6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylate (PubChem CID 54296516) has the molecular formula C22H23F3N2O5S and a molecular weight of 484.50 g/mol. Its IUPAC name is methyl 6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylate
PubChem CID54296516
Molecular FormulaC22H23F3N2O5S
Molecular Weight484.50 g/mol
Exact Mass484.13
IUPAC Namemethyl 6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C(CC2CCCC2)c2ccc(S(=O)(=O)C(F)(F)F)cc2)nc1
InChIInChI=1S/C22H23F3N2O5S/c1-32-21(29)16-8-11-19(26-13-16)27-20(28)18(12-14-4-2-3-5-14)15-6-9-17(10-7-15)33(30,31)22(23,24)25/h6-11,13-14,18H,2-5,12H2,1H3,(H,26,27,28)
InChIKeySBDSHCDZEWFJNQ-UHFFFAOYSA-N
XLogP4.46
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
ethyl 2-[[(3R)-5-phenyl-3-(trifluoromethyl)pentyl]amino]pyridine-3-carboxylate
CID 166440961
Methyl 6-{[(4-methylphenyl)sulfonyl]imino}-3(1H)-pyridinecarboxylate
CID 2764195
Methyl 5-sulfamoyl-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 134158104
2-[3,5-Bis(trifluoromethyl)phenyl]sulfonylethyl 2-aminopyridine-3-carboxylate
CID 11408093
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
methyl 6-[[2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylate
CID 16660466
6-[[3-Cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylic acid
CID 22315074
3-cyclopentyl-N-(5-methylpyridin-2-yl)-2-[4-(trifluoromethylsulfonyl)phenyl]propanamide
CID 22315114

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylate (CID 54296516) is methyl 6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(NC(=O)C(CC2CCCC2)c2ccc(S(=O)(=O)C(F)(F)F)cc2)nc1.
What is the InChIKey of methyl 6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylate?
The InChIKey is SBDSHCDZEWFJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O5S/c1-32-21(29)16-8-11-19(26-13-16)27-20(28)18(12-14-4-2-3-5-14)15-6-9-17(10-7-15)33(30,31)22(23,24)25/h6-11,13-14,18H,2-5,12H2,1H3,(H,26,27,28).
What are the key properties of methyl 6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylate?
methyl 6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylate has a molecular weight of 484.50 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[3-cyclopentyl-2-[4-(trifluoromethylsulfonyl)phenyl]propanoyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 54296516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).