[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate

C24H22ClFN4O4S — CID 87681635

About [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate

[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate (PubChem CID 87681635) has the molecular formula C24H22ClFN4O4S and a molecular weight of 516.98 g/mol. Its IUPAC name is [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate.

Molecular Properties

• Compound Name: [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate
• PubChem CID: 87681635
• Molecular Formula: C24H22ClFN4O4S
• Molecular Weight: 516.98 g/mol
• Exact Mass: 516.10
• IUPAC Name: [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate
• SMILES: CCCS(=O)(=O)Oc1cccc(C2(c3cccc(-c4cc(Cl)cnc4F)c3)N=C(N)N(C)C2=O)c1
• InChI: InChI=1S/C24H22ClFN4O4S/c1-3-10-35(32,33)34-19-9-5-8-17(12-19)24(22(31)30(2)23(27)29-24)16-7-4-6-15(11-16)20-13-18(25)14-28-21(20)26/h4-9,11-14H,3,10H2,1-2H3,(H2,27,29)
• InChIKey: PMZPJJVJQYFPHB-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 114.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.98
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate?

The IUPAC name of [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate (CID 87681635) is [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate.

What is the SMILES notation for [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate?

The canonical SMILES for [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1cccc(C2(c3cccc(-c4cc(Cl)cnc4F)c3)N=C(N)N(C)C2=O)c1.

What is the InChIKey of [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate?

The InChIKey is PMZPJJVJQYFPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O4S/c1-3-10-35(32,33)34-19-9-5-8-17(12-19)24(22(31)30(2)23(27)29-24)16-7-4-6-15(11-16)20-13-18(25)14-28-21(20)26/h4-9,11-14H,3,10H2,1-2H3,(H2,27,29).

What are the key properties of [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate?

[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate has a molecular weight of 516.98 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate is sourced from PubChem (CID 87681635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).