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

C25H26ClFN4O5S — CID 24986218

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

[3-[2-amino-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride (PubChem CID 24986218) has the molecular formula C25H26ClFN4O5S and a molecular weight of 549.02 g/mol. Its IUPAC name is [3-[2-amino-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride.

Molecular Properties

• Compound Name: [3-[2-amino-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride
• PubChem CID: 24986218
• Molecular Formula: C25H26ClFN4O5S
• Molecular Weight: 549.02 g/mol
• Exact Mass: 548.13
• IUPAC Name: [3-[2-amino-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride
• SMILES: CCCS(=O)(=O)Oc1cccc(C2(c3ccc(F)c(-c4cncc(OC)c4)c3)N=C(N)N(C)C2=O)c1.Cl
• InChI: InChI=1S/C25H25FN4O5S.ClH/c1-4-10-36(32,33)35-19-7-5-6-17(12-19)25(23(31)30(2)24(27)29-25)18-8-9-22(26)21(13-18)16-11-20(34-3)15-28-14-16;/h5-9,11-15H,4,10H2,1-3H3,(H2,27,29);1H
• InChIKey: NJOUKCCBWXIMDK-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 124.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.02
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[2-amino-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride (CID 24986218) is [3-[2-amino-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride.

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

The canonical SMILES for [3-[2-amino-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride is CCCS(=O)(=O)Oc1cccc(C2(c3ccc(F)c(-c4cncc(OC)c4)c3)N=C(N)N(C)C2=O)c1.Cl.

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

The InChIKey is NJOUKCCBWXIMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O5S.ClH/c1-4-10-36(32,33)35-19-7-5-6-17(12-19)25(23(31)30(2)24(27)29-25)18-8-9-22(26)21(13-18)16-11-20(34-3)15-28-14-16;/h5-9,11-15H,4,10H2,1-3H3,(H2,27,29);1H.

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

[3-[2-amino-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride has a molecular weight of 549.02 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-amino-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride is sourced from PubChem (CID 24986218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).