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

C25H25FN4O5S — CID 24986219

IUPAC[3-[2-amino-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1cccc(C2(c3ccc(F)c(-c4cncc(OC)c4)c3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C25H25FN4O5S/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)
InChIKeyCIAROBLIHBHYES-UHFFFAOYSA-N
MW512.56 g/mol
LogP3.05
Rot. Bonds8

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

[3-[2-amino-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate (PubChem CID 24986219) has the molecular formula C25H25FN4O5S and a molecular weight of 512.56 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.

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
PubChem CID24986219
Molecular FormulaC25H25FN4O5S
Molecular Weight512.56 g/mol
Exact Mass512.15
IUPAC Name[3-[2-amino-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1cccc(C2(c3ccc(F)c(-c4cncc(OC)c4)c3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C25H25FN4O5S/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)
InChIKeyCIAROBLIHBHYES-UHFFFAOYSA-N
XLogP3.05
TPSA124.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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?
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 (CID 24986219) is [3-[2-amino-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate.
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?
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 is CCCS(=O)(=O)Oc1cccc(C2(c3ccc(F)c(-c4cncc(OC)c4)c3)N=C(N)N(C)C2=O)c1.
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?
The InChIKey is CIAROBLIHBHYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O5S/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).
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?
[3-[2-amino-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate has a molecular weight of 512.56 g/mol, XLogP of 3.05, 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 is sourced from PubChem (CID 24986219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).