6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylic acid

C22H23F3N2O6S — CID 10255417

IUPAC6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C(CC2CCCCO2)C(=O)Nc2ccc(C(=O)O)cn2)cc1C(F)(F)F
InChIInChI=1S/C22H23F3N2O6S/c1-34(31,32)18-7-5-13(10-17(18)22(23,24)25)16(11-15-4-2-3-9-33-15)20(28)27-19-8-6-14(12-26-19)21(29)30/h5-8,10,12,15-16H,2-4,9,11H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyOJNXQSCXYYQIRL-UHFFFAOYSA-N
MW500.50 g/mol
LogP3.88
Rot. Bonds7

About 6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylic acid

6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylic acid (PubChem CID 10255417) has the molecular formula C22H23F3N2O6S and a molecular weight of 500.50 g/mol. Its IUPAC name is 6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylic acid
PubChem CID10255417
Molecular FormulaC22H23F3N2O6S
Molecular Weight500.50 g/mol
Exact Mass500.12
IUPAC Name6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C(CC2CCCCO2)C(=O)Nc2ccc(C(=O)O)cn2)cc1C(F)(F)F
InChIInChI=1S/C22H23F3N2O6S/c1-34(31,32)18-7-5-13(10-17(18)22(23,24)25)16(11-15-4-2-3-9-33-15)20(28)27-19-8-6-14(12-26-19)21(29)30/h5-8,10,12,15-16H,2-4,9,11H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyOJNXQSCXYYQIRL-UHFFFAOYSA-N
XLogP3.88
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylic acid (CID 10255417) is 6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylic acid is CS(=O)(=O)c1ccc(C(CC2CCCCO2)C(=O)Nc2ccc(C(=O)O)cn2)cc1C(F)(F)F.
What is the InChIKey of 6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is OJNXQSCXYYQIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O6S/c1-34(31,32)18-7-5-13(10-17(18)22(23,24)25)16(11-15-4-2-3-9-33-15)20(28)27-19-8-6-14(12-26-19)21(29)30/h5-8,10,12,15-16H,2-4,9,11H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of 6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylic acid?
6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 500.50 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-3-(oxan-2-yl)propanoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 10255417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).