2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C25H26F3N3O6S — CID 146054436

About 2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054436) has the molecular formula C25H26F3N3O6S and a molecular weight of 553.56 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054436
• Molecular Formula: C25H26F3N3O6S
• Molecular Weight: 553.56 g/mol
• Exact Mass: 553.15
• IUPAC Name: 2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)c1ccc(S(=O)(=O)Nc2cnc(N(C)Cc3ccccc3)c(C(=O)O)c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H25N3O4S.C2HF3O2/c1-16(2)18-9-11-20(12-10-18)31(29,30)25-19-13-21(23(27)28)22(24-14-19)26(3)15-17-7-5-4-6-8-17;3-2(4,5)1(6)7/h4-14,16,25H,15H2,1-3H3,(H,27,28);(H,6,7)
• InChIKey: XDDNVJOTLXTSTR-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.56
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146054436) is 2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CC(C)c1ccc(S(=O)(=O)Nc2cnc(N(C)Cc3ccccc3)c(C(=O)O)c2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is XDDNVJOTLXTSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S.C2HF3O2/c1-16(2)18-9-11-20(12-10-18)31(29,30)25-19-13-21(23(27)28)22(24-14-19)26(3)15-17-7-5-4-6-8-17;3-2(4,5)1(6)7/h4-14,16,25H,15H2,1-3H3,(H,27,28);(H,6,7).

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

2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 553.56 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).