2-[2-(dimethylamino)ethyl-ethylamino]-5-(ethylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C16H25F3N4O6S — CID 146071246

About 2-[2-(dimethylamino)ethyl-ethylamino]-5-(ethylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

2-[2-(dimethylamino)ethyl-ethylamino]-5-(ethylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146071246) has the molecular formula C16H25F3N4O6S and a molecular weight of 458.46 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-ethylamino]-5-(ethylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[2-(dimethylamino)ethyl-ethylamino]-5-(ethylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146071246
• Molecular Formula: C16H25F3N4O6S
• Molecular Weight: 458.46 g/mol
• Exact Mass: 458.14
• IUPAC Name: 2-[2-(dimethylamino)ethyl-ethylamino]-5-(ethylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CCN(CCN(C)C)c1ncc(NS(=O)(=O)CC)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H24N4O4S.C2HF3O2/c1-5-18(8-7-17(3)4)13-12(14(19)20)9-11(10-15-13)16-23(21,22)6-2;3-2(4,5)1(6)7/h9-10,16H,5-8H2,1-4H3,(H,19,20);(H,6,7)
• InChIKey: YMIUNXBXJLGIKP-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 140.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.46
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-ethylamino]-5-(ethylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[2-(dimethylamino)ethyl-ethylamino]-5-(ethylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146071246) is 2-[2-(dimethylamino)ethyl-ethylamino]-5-(ethylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[2-(dimethylamino)ethyl-ethylamino]-5-(ethylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[2-(dimethylamino)ethyl-ethylamino]-5-(ethylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCN(CCN(C)C)c1ncc(NS(=O)(=O)CC)cc1C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[2-(dimethylamino)ethyl-ethylamino]-5-(ethylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is YMIUNXBXJLGIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O4S.C2HF3O2/c1-5-18(8-7-17(3)4)13-12(14(19)20)9-11(10-15-13)16-23(21,22)6-2;3-2(4,5)1(6)7/h9-10,16H,5-8H2,1-4H3,(H,19,20);(H,6,7).

What are the key properties of 2-[2-(dimethylamino)ethyl-ethylamino]-5-(ethylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

2-[2-(dimethylamino)ethyl-ethylamino]-5-(ethylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 458.46 g/mol, XLogP of 1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dimethylamino)ethyl-ethylamino]-5-(ethylsulfonylamino)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146071246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).