5-[(2,5-dimethoxyphenyl)sulfonylamino]-6-(3-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C22H26F3N3O8S — CID 146056196

About 5-[(2,5-dimethoxyphenyl)sulfonylamino]-6-(3-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

5-[(2,5-dimethoxyphenyl)sulfonylamino]-6-(3-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146056196) has the molecular formula C22H26F3N3O8S and a molecular weight of 549.52 g/mol. Its IUPAC name is 5-[(2,5-dimethoxyphenyl)sulfonylamino]-6-(3-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(2,5-dimethoxyphenyl)sulfonylamino]-6-(3-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146056196
• Molecular Formula: C22H26F3N3O8S
• Molecular Weight: 549.52 g/mol
• Exact Mass: 549.14
• IUPAC Name: 5-[(2,5-dimethoxyphenyl)sulfonylamino]-6-(3-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(OC)c(S(=O)(=O)Nc2cc(C(=O)O)cnc2N2CCCC(C)C2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H25N3O6S.C2HF3O2/c1-13-5-4-8-23(12-13)19-16(9-14(11-21-19)20(24)25)22-30(26,27)18-10-15(28-2)6-7-17(18)29-3;3-2(4,5)1(6)7/h6-7,9-11,13,22H,4-5,8,12H2,1-3H3,(H,24,25);(H,6,7)
• InChIKey: KFXQJBBRWKPFLS-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 155.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.52
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethoxyphenyl)sulfonylamino]-6-(3-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(2,5-dimethoxyphenyl)sulfonylamino]-6-(3-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146056196) is 5-[(2,5-dimethoxyphenyl)sulfonylamino]-6-(3-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(2,5-dimethoxyphenyl)sulfonylamino]-6-(3-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(2,5-dimethoxyphenyl)sulfonylamino]-6-(3-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is COc1ccc(OC)c(S(=O)(=O)Nc2cc(C(=O)O)cnc2N2CCCC(C)C2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(2,5-dimethoxyphenyl)sulfonylamino]-6-(3-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is KFXQJBBRWKPFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S.C2HF3O2/c1-13-5-4-8-23(12-13)19-16(9-14(11-21-19)20(24)25)22-30(26,27)18-10-15(28-2)6-7-17(18)29-3;3-2(4,5)1(6)7/h6-7,9-11,13,22H,4-5,8,12H2,1-3H3,(H,24,25);(H,6,7).

What are the key properties of 5-[(2,5-dimethoxyphenyl)sulfonylamino]-6-(3-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

5-[(2,5-dimethoxyphenyl)sulfonylamino]-6-(3-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 549.52 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,5-dimethoxyphenyl)sulfonylamino]-6-(3-methylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146056196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).