5-[(3-fluorophenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid

C22H27FN4O4S — CID 53024932

About 5-[(3-fluorophenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid

5-[(3-fluorophenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 53024932) has the molecular formula C22H27FN4O4S and a molecular weight of 462.55 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(3-fluorophenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 53024932
• Molecular Formula: C22H27FN4O4S
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.17
• IUPAC Name: 5-[(3-fluorophenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1cc(NS(=O)(=O)c2cccc(F)c2)cnc1N1CCCC(CN2CCCC2)C1
• InChI: InChI=1S/C22H27FN4O4S/c23-17-6-3-7-19(11-17)32(30,31)25-18-12-20(22(28)29)21(24-13-18)27-10-4-5-16(15-27)14-26-8-1-2-9-26/h3,6-7,11-13,16,25H,1-2,4-5,8-10,14-15H2,(H,28,29)
• InChIKey: CLIOETUPJOVHJC-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[(3-fluorophenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid (CID 53024932) is 5-[(3-fluorophenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[(3-fluorophenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[(3-fluorophenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1cc(NS(=O)(=O)c2cccc(F)c2)cnc1N1CCCC(CN2CCCC2)C1.

What is the InChIKey of 5-[(3-fluorophenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid?

The InChIKey is CLIOETUPJOVHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4S/c23-17-6-3-7-19(11-17)32(30,31)25-18-12-20(22(28)29)21(24-13-18)27-10-4-5-16(15-27)14-26-8-1-2-9-26/h3,6-7,11-13,16,25H,1-2,4-5,8-10,14-15H2,(H,28,29).

What are the key properties of 5-[(3-fluorophenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid?

5-[(3-fluorophenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 462.55 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-fluorophenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 53024932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).