2-[benzyl(butyl)amino]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C25H25F4N3O6S — CID 146054660

About 2-[benzyl(butyl)amino]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

2-[benzyl(butyl)amino]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054660) has the molecular formula C25H25F4N3O6S and a molecular weight of 571.55 g/mol. Its IUPAC name is 2-[benzyl(butyl)amino]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[benzyl(butyl)amino]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054660
• Molecular Formula: C25H25F4N3O6S
• Molecular Weight: 571.55 g/mol
• Exact Mass: 571.14
• IUPAC Name: 2-[benzyl(butyl)amino]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCCN(Cc1ccccc1)c1ncc(NS(=O)(=O)c2ccc(F)cc2)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H24FN3O4S.C2HF3O2/c1-2-3-13-27(16-17-7-5-4-6-8-17)22-21(23(28)29)14-19(15-25-22)26-32(30,31)20-11-9-18(24)10-12-20;3-2(4,5)1(6)7/h4-12,14-15,26H,2-3,13,16H2,1H3,(H,28,29);(H,6,7)
• InChIKey: MNHJMQUUWABYFF-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.55
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(butyl)amino]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[benzyl(butyl)amino]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146054660) is 2-[benzyl(butyl)amino]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[benzyl(butyl)amino]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[benzyl(butyl)amino]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCCCN(Cc1ccccc1)c1ncc(NS(=O)(=O)c2ccc(F)cc2)cc1C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[benzyl(butyl)amino]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is MNHJMQUUWABYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4S.C2HF3O2/c1-2-3-13-27(16-17-7-5-4-6-8-17)22-21(23(28)29)14-19(15-25-22)26-32(30,31)20-11-9-18(24)10-12-20;3-2(4,5)1(6)7/h4-12,14-15,26H,2-3,13,16H2,1H3,(H,28,29);(H,6,7).

What are the key properties of 2-[benzyl(butyl)amino]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

2-[benzyl(butyl)amino]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 571.55 g/mol, XLogP of 5.16, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl(butyl)amino]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).