5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C22H26ClF3N4O6S2 — CID 146054643

About 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054643) has the molecular formula C22H26ClF3N4O6S2 and a molecular weight of 599.05 g/mol. Its IUPAC name is 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054643
• Molecular Formula: C22H26ClF3N4O6S2
• Molecular Weight: 599.05 g/mol
• Exact Mass: 598.09
• IUPAC Name: 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)c1cc(NS(=O)(=O)c2ccc(Cl)s2)cnc1N1CCC(N2CCCCC2)CC1
• InChI: InChI=1S/C20H25ClN4O4S2.C2HF3O2/c21-17-4-5-18(30-17)31(28,29)23-14-12-16(20(26)27)19(22-13-14)25-10-6-15(7-11-25)24-8-2-1-3-9-24;3-2(4,5)1(6)7/h4-5,12-13,15,23H,1-3,6-11H2,(H,26,27);(H,6,7)
• InChIKey: OKFCOMZPAXKLNG-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 140.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.05
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146054643) is 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1cc(NS(=O)(=O)c2ccc(Cl)s2)cnc1N1CCC(N2CCCCC2)CC1.

What is the InChIKey of 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is OKFCOMZPAXKLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O4S2.C2HF3O2/c21-17-4-5-18(30-17)31(28,29)23-14-12-16(20(26)27)19(22-13-14)25-10-6-15(7-11-25)24-8-2-1-3-9-24;3-2(4,5)1(6)7/h4-5,12-13,15,23H,1-3,6-11H2,(H,26,27);(H,6,7).

What are the key properties of 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 599.05 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).