5-(ethylsulfonylamino)-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C22H33F3N4O6S — CID 146054828

About 5-(ethylsulfonylamino)-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

5-(ethylsulfonylamino)-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054828) has the molecular formula C22H33F3N4O6S and a molecular weight of 538.59 g/mol. Its IUPAC name is 5-(ethylsulfonylamino)-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-(ethylsulfonylamino)-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054828
• Molecular Formula: C22H33F3N4O6S
• Molecular Weight: 538.59 g/mol
• Exact Mass: 538.21
• IUPAC Name: 5-(ethylsulfonylamino)-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CCS(=O)(=O)Nc1cnc(N2CCC(CCN3CCCCC3)CC2)c(C(=O)O)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H32N4O4S.C2HF3O2/c1-2-29(27,28)22-17-14-18(20(25)26)19(21-15-17)24-12-7-16(8-13-24)6-11-23-9-4-3-5-10-23;3-2(4,5)1(6)7/h14-16,22H,2-13H2,1H3,(H,25,26);(H,6,7)
• InChIKey: LQRWVDXTOBZELN-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 140.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.59
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(ethylsulfonylamino)-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-(ethylsulfonylamino)-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146054828) is 5-(ethylsulfonylamino)-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-(ethylsulfonylamino)-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-(ethylsulfonylamino)-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCS(=O)(=O)Nc1cnc(N2CCC(CCN3CCCCC3)CC2)c(C(=O)O)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-(ethylsulfonylamino)-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is LQRWVDXTOBZELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4S.C2HF3O2/c1-2-29(27,28)22-17-14-18(20(25)26)19(21-15-17)24-12-7-16(8-13-24)6-11-23-9-4-3-5-10-23;3-2(4,5)1(6)7/h14-16,22H,2-13H2,1H3,(H,25,26);(H,6,7).

What are the key properties of 5-(ethylsulfonylamino)-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

5-(ethylsulfonylamino)-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 538.59 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(ethylsulfonylamino)-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).