5-cyano-2-methyl-6-[4-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylic acid

C21H19F3N4O6S — CID 69379324

IUPAC5-cyano-2-methyl-6-[4-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylic acid
SMILESCc1nc(N2CCC(C(=O)NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c(C#N)cc1C(=O)O
InChIInChI=1S/C21H19F3N4O6S/c1-12-17(20(30)31)10-14(11-25)18(26-12)28-8-6-13(7-9-28)19(29)27-35(32,33)16-4-2-15(3-5-16)34-21(22,23)24/h2-5,10,13H,6-9H2,1H3,(H,27,29)(H,30,31)
InChIKeyVGLIJXMBVICULL-UHFFFAOYSA-N
MW512.47 g/mol
LogP2.58
Rot. Bonds6

About 5-cyano-2-methyl-6-[4-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylic acid

5-cyano-2-methyl-6-[4-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 69379324) has the molecular formula C21H19F3N4O6S and a molecular weight of 512.47 g/mol. Its IUPAC name is 5-cyano-2-methyl-6-[4-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-2-methyl-6-[4-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylic acid
PubChem CID69379324
Molecular FormulaC21H19F3N4O6S
Molecular Weight512.47 g/mol
Exact Mass512.10
IUPAC Name5-cyano-2-methyl-6-[4-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylic acid
SMILESCc1nc(N2CCC(C(=O)NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c(C#N)cc1C(=O)O
InChIInChI=1S/C21H19F3N4O6S/c1-12-17(20(30)31)10-14(11-25)18(26-12)28-8-6-13(7-9-28)19(29)27-35(32,33)16-4-2-15(3-5-16)34-21(22,23)24/h2-5,10,13H,6-9H2,1H3,(H,27,29)(H,30,31)
InChIKeyVGLIJXMBVICULL-UHFFFAOYSA-N
XLogP2.58
TPSA149.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.47
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-methyl-6-[4-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-2-methyl-6-[4-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylic acid (CID 69379324) is 5-cyano-2-methyl-6-[4-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-2-methyl-6-[4-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-2-methyl-6-[4-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylic acid is Cc1nc(N2CCC(C(=O)NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c(C#N)cc1C(=O)O.
What is the InChIKey of 5-cyano-2-methyl-6-[4-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is VGLIJXMBVICULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O6S/c1-12-17(20(30)31)10-14(11-25)18(26-12)28-8-6-13(7-9-28)19(29)27-35(32,33)16-4-2-15(3-5-16)34-21(22,23)24/h2-5,10,13H,6-9H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 5-cyano-2-methyl-6-[4-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylic acid?
5-cyano-2-methyl-6-[4-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 512.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-methyl-6-[4-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 69379324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).