[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

IUPAC[3-[2-amino-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride
SMILESCCCS(=O)(=O)Oc1cccc(C2(c3ccc(F)c(-c4cncc(OC)c4)c3)N=C(N)N(C)C2=O)c1.Cl
InChIInChI=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
InChIKeyNJOUKCCBWXIMDK-UHFFFAOYSA-N
MW549.02 g/mol
LogP3.47
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;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 CID24986218
Molecular FormulaC25H26ClFN4O5S
Molecular Weight549.02 g/mol
Exact Mass548.13
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
SMILESCCCS(=O)(=O)Oc1cccc(C2(c3ccc(F)c(-c4cncc(OC)c4)c3)N=C(N)N(C)C2=O)c1.Cl
InChIInChI=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
InChIKeyNJOUKCCBWXIMDK-UHFFFAOYSA-N
XLogP3.47
TPSA124.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.02
LogP ≤ 53.47
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;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).