5-[(5-fluoro-2-methylphenyl)sulfonylamino]-6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C25H30F4N4O6S — CID 146056298

About 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

5-[(5-fluoro-2-methylphenyl)sulfonylamino]-6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146056298) has the molecular formula C25H30F4N4O6S and a molecular weight of 590.60 g/mol. Its IUPAC name is 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146056298
• Molecular Formula: C25H30F4N4O6S
• Molecular Weight: 590.60 g/mol
• Exact Mass: 590.18
• IUPAC Name: 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(F)cc1S(=O)(=O)Nc1cc(C(=O)O)cnc1N1CCCC(CN2CCCC2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H29FN4O4S.C2HF3O2/c1-16-6-7-19(24)12-21(16)33(31,32)26-20-11-18(23(29)30)13-25-22(20)28-10-4-5-17(15-28)14-27-8-2-3-9-27;3-2(4,5)1(6)7/h6-7,11-13,17,26H,2-5,8-10,14-15H2,1H3,(H,29,30);(H,6,7)
• InChIKey: JQRMCKNTPDWVPG-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 140.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.60
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146056298) is 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1ccc(F)cc1S(=O)(=O)Nc1cc(C(=O)O)cnc1N1CCCC(CN2CCCC2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is JQRMCKNTPDWVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O4S.C2HF3O2/c1-16-6-7-19(24)12-21(16)33(31,32)26-20-11-18(23(29)30)13-25-22(20)28-10-4-5-17(15-28)14-27-8-2-3-9-27;3-2(4,5)1(6)7/h6-7,11-13,17,26H,2-5,8-10,14-15H2,1H3,(H,29,30);(H,6,7).

What are the key properties of 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

5-[(5-fluoro-2-methylphenyl)sulfonylamino]-6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 590.60 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-6-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146056298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).