2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;3-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]propanoic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid

C32H40F3N5O9S — CID 159467053

About 2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;3-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]propanoic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid

2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;3-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]propanoic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid (PubChem CID 159467053) has the molecular formula C32H40F3N5O9S and a molecular weight of 727.76 g/mol. Its IUPAC name is 2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;3-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]propanoic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;3-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]propanoic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid
• PubChem CID: 159467053
• Molecular Formula: C32H40F3N5O9S
• Molecular Weight: 727.76 g/mol
• Exact Mass: 727.25
• IUPAC Name: 2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;3-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]propanoic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid
• SMILES: CC(C)c1ncc(C(=O)NCCC(=O)O)cc1F.CC(C)c1ncc(C(=O)NCCS(=O)(=O)O)cc1F.CC(C)c1ncc(C(=O)O)cc1F
• InChI: InChI=1S/C12H15FN2O3.C11H15FN2O4S.C9H10FNO2/c1-7(2)11-9(13)5-8(6-15-11)12(18)14-4-3-10(16)17;1-7(2)10-9(12)5-8(6-14-10)11(15)13-3-4-19(16,17)18;1-5(2)8-7(10)3-6(4-11-8)9(12)13/h5-7H,3-4H2,1-2H3,(H,14,18)(H,16,17);5-7H,3-4H2,1-2H3,(H,13,15)(H,16,17,18);3-5H,1-2H3,(H,12,13)
• InChIKey: LVHYXWPRGVQPJG-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 225.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.76
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;3-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]propanoic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid?

The IUPAC name of 2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;3-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]propanoic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid (CID 159467053) is 2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;3-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]propanoic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid.

What is the SMILES notation for 2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;3-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]propanoic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid?

The canonical SMILES for 2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;3-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]propanoic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid is CC(C)c1ncc(C(=O)NCCC(=O)O)cc1F.CC(C)c1ncc(C(=O)NCCS(=O)(=O)O)cc1F.CC(C)c1ncc(C(=O)O)cc1F.

What is the InChIKey of 2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;3-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]propanoic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid?

The InChIKey is LVHYXWPRGVQPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3.C11H15FN2O4S.C9H10FNO2/c1-7(2)11-9(13)5-8(6-15-11)12(18)14-4-3-10(16)17;1-7(2)10-9(12)5-8(6-14-10)11(15)13-3-4-19(16,17)18;1-5(2)8-7(10)3-6(4-11-8)9(12)13/h5-7H,3-4H2,1-2H3,(H,14,18)(H,16,17);5-7H,3-4H2,1-2H3,(H,13,15)(H,16,17,18);3-5H,1-2H3,(H,12,13).

What are the key properties of 2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;3-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]propanoic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid?

2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;3-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]propanoic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid has a molecular weight of 727.76 g/mol, XLogP of 4.55, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;3-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]propanoic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 159467053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).