1-[3-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-2-sulfonic acid

C24H23FN4O4S — CID 87749488

IUPAC1-[3-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-2-sulfonic acid
SMILESCC(Cc1cccc(C2(c3cccc(-c4ccc(F)nc4)c3)N=C(N)N(C)C2=O)c1)S(=O)(=O)O
InChIInChI=1S/C24H23FN4O4S/c1-15(34(31,32)33)11-16-5-3-7-19(12-16)24(22(30)29(2)23(26)28-24)20-8-4-6-17(13-20)18-9-10-21(25)27-14-18/h3-10,12-15H,11H2,1-2H3,(H2,26,28)(H,31,32,33)
InChIKeyDRCTWRLDJRALRQ-UHFFFAOYSA-N
MW482.54 g/mol
LogP2.74
Rot. Bonds6

About 1-[3-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-2-sulfonic acid

1-[3-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-2-sulfonic acid (PubChem CID 87749488) has the molecular formula C24H23FN4O4S and a molecular weight of 482.54 g/mol. Its IUPAC name is 1-[3-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-2-sulfonic acid.

Molecular Properties

Compound Name1-[3-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-2-sulfonic acid
PubChem CID87749488
Molecular FormulaC24H23FN4O4S
Molecular Weight482.54 g/mol
Exact Mass482.14
IUPAC Name1-[3-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-2-sulfonic acid
SMILESCC(Cc1cccc(C2(c3cccc(-c4ccc(F)nc4)c3)N=C(N)N(C)C2=O)c1)S(=O)(=O)O
InChIInChI=1S/C24H23FN4O4S/c1-15(34(31,32)33)11-16-5-3-7-19(12-16)24(22(30)29(2)23(26)28-24)20-8-4-6-17(13-20)18-9-10-21(25)27-14-18/h3-10,12-15H,11H2,1-2H3,(H2,26,28)(H,31,32,33)
InChIKeyDRCTWRLDJRALRQ-UHFFFAOYSA-N
XLogP2.74
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-2-sulfonic acid?
The IUPAC name of 1-[3-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-2-sulfonic acid (CID 87749488) is 1-[3-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-2-sulfonic acid.
What is the SMILES notation for 1-[3-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-2-sulfonic acid?
The canonical SMILES for 1-[3-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-2-sulfonic acid is CC(Cc1cccc(C2(c3cccc(-c4ccc(F)nc4)c3)N=C(N)N(C)C2=O)c1)S(=O)(=O)O.
What is the InChIKey of 1-[3-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-2-sulfonic acid?
The InChIKey is DRCTWRLDJRALRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4S/c1-15(34(31,32)33)11-16-5-3-7-19(12-16)24(22(30)29(2)23(26)28-24)20-8-4-6-17(13-20)18-9-10-21(25)27-14-18/h3-10,12-15H,11H2,1-2H3,(H2,26,28)(H,31,32,33).
What are the key properties of 1-[3-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-2-sulfonic acid?
1-[3-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-2-sulfonic acid has a molecular weight of 482.54 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-amino-4-[3-(6-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-2-sulfonic acid is sourced from PubChem (CID 87749488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).