2-(azepan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C23H28F3N3O6S — CID 146054535

About 2-(azepan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

2-(azepan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054535) has the molecular formula C23H28F3N3O6S and a molecular weight of 531.55 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(azepan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054535
• Molecular Formula: C23H28F3N3O6S
• Molecular Weight: 531.55 g/mol
• Exact Mass: 531.17
• IUPAC Name: 2-(azepan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)c1ccc(S(=O)(=O)Nc2cnc(N3CCCCCC3)c(C(=O)O)c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H27N3O4S.C2HF3O2/c1-15(2)16-7-9-18(10-8-16)29(27,28)23-17-13-19(21(25)26)20(22-14-17)24-11-5-3-4-6-12-24;3-2(4,5)1(6)7/h7-10,13-15,23H,3-6,11-12H2,1-2H3,(H,25,26);(H,6,7)
• InChIKey: WMMANZJSWVTDHT-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.55
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(azepan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146054535) is 2-(azepan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-(azepan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CC(C)c1ccc(S(=O)(=O)Nc2cnc(N3CCCCCC3)c(C(=O)O)c2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is WMMANZJSWVTDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S.C2HF3O2/c1-15(2)16-7-9-18(10-8-16)29(27,28)23-17-13-19(21(25)26)20(22-14-17)24-11-5-3-4-6-12-24;3-2(4,5)1(6)7/h7-10,13-15,23H,3-6,11-12H2,1-2H3,(H,25,26);(H,6,7).

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

2-(azepan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 531.55 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azepan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).