2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]acetic acid;2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid;2-propan-2-ylpyridine-4-carboxylic acid

C40H49F3N6O11S — CID 159864219

About 2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]acetic acid;2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid;2-propan-2-ylpyridine-4-carboxylic acid

2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]acetic acid;2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid;2-propan-2-ylpyridine-4-carboxylic acid (PubChem CID 159864219) has the molecular formula C40H49F3N6O11S and a molecular weight of 878.92 g/mol. Its IUPAC name is 2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]acetic acid;2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid;2-propan-2-ylpyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]acetic acid;2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid;2-propan-2-ylpyridine-4-carboxylic acid
• PubChem CID: 159864219
• Molecular Formula: C40H49F3N6O11S
• Molecular Weight: 878.92 g/mol
• Exact Mass: 878.31
• IUPAC Name: 2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]acetic acid;2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid;2-propan-2-ylpyridine-4-carboxylic acid
• SMILES: CC(C)c1cc(C(=O)O)ccn1.CC(C)c1ncc(C(=O)NCC(=O)O)cc1F.CC(C)c1ncc(C(=O)NCCS(=O)(=O)O)cc1F.CC(C)c1ncc(C(=O)O)cc1F
• InChI: InChI=1S/C11H15FN2O4S.C11H13FN2O3.C9H10FNO2.C9H11NO2/c1-7(2)10-9(12)5-8(6-14-10)11(15)13-3-4-19(16,17)18;1-6(2)10-8(12)3-7(4-13-10)11(17)14-5-9(15)16;1-5(2)8-7(10)3-6(4-11-8)9(12)13;1-6(2)8-5-7(9(11)12)3-4-10-8/h5-7H,3-4H2,1-2H3,(H,13,15)(H,16,17,18);3-4,6H,5H2,1-2H3,(H,14,17)(H,15,16);3-5H,1-2H3,(H,12,13);3-6H,1-2H3,(H,11,12)
• InChIKey: NRNJUHFHHSOXST-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 276.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	878.92
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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]acetic acid;2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid;2-propan-2-ylpyridine-4-carboxylic acid?

The IUPAC name of 2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]acetic acid;2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid;2-propan-2-ylpyridine-4-carboxylic acid (CID 159864219) is 2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]acetic acid;2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid;2-propan-2-ylpyridine-4-carboxylic acid.

What is the SMILES notation for 2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]acetic acid;2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid;2-propan-2-ylpyridine-4-carboxylic acid?

The canonical SMILES for 2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]acetic acid;2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid;2-propan-2-ylpyridine-4-carboxylic acid is CC(C)c1cc(C(=O)O)ccn1.CC(C)c1ncc(C(=O)NCC(=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]acetic acid;2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid;2-propan-2-ylpyridine-4-carboxylic acid?

The InChIKey is NRNJUHFHHSOXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O4S.C11H13FN2O3.C9H10FNO2.C9H11NO2/c1-7(2)10-9(12)5-8(6-14-10)11(15)13-3-4-19(16,17)18;1-6(2)10-8(12)3-7(4-13-10)11(17)14-5-9(15)16;1-5(2)8-7(10)3-6(4-11-8)9(12)13;1-6(2)8-5-7(9(11)12)3-4-10-8/h5-7H,3-4H2,1-2H3,(H,13,15)(H,16,17,18);3-4,6H,5H2,1-2H3,(H,14,17)(H,15,16);3-5H,1-2H3,(H,12,13);3-6H,1-2H3,(H,11,12).

What are the key properties of 2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]acetic acid;2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid;2-propan-2-ylpyridine-4-carboxylic acid?

2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]acetic acid;2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid;2-propan-2-ylpyridine-4-carboxylic acid has a molecular weight of 878.92 g/mol, XLogP of 6.07, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]acetic acid;2-[(5-fluoro-6-propan-2-ylpyridine-3-carbonyl)amino]ethanesulfonic acid;5-fluoro-6-propan-2-ylpyridine-3-carboxylic acid;2-propan-2-ylpyridine-4-carboxylic acid is sourced from PubChem (CID 159864219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).