[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate

C22H19FN4O4S — CID 24991739

IUPAC[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCN1C(=O)C(c2cccc(OS(C)(=O)=O)c2)(c2ccc(F)c(-c3cccnc3)c2)N=C1N
InChIInChI=1S/C22H19FN4O4S/c1-27-20(28)22(26-21(27)24,15-6-3-7-17(11-15)31-32(2,29)30)16-8-9-19(23)18(12-16)14-5-4-10-25-13-14/h3-13H,1-2H3,(H2,24,26)
InChIKeyWWTVPHIQEOBREW-UHFFFAOYSA-N
MW454.48 g/mol
LogP2.26
Rot. Bonds5

About [3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate

[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (PubChem CID 24991739) has the molecular formula C22H19FN4O4S and a molecular weight of 454.48 g/mol. Its IUPAC name is [3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
PubChem CID24991739
Molecular FormulaC22H19FN4O4S
Molecular Weight454.48 g/mol
Exact Mass454.11
IUPAC Name[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCN1C(=O)C(c2cccc(OS(C)(=O)=O)c2)(c2ccc(F)c(-c3cccnc3)c2)N=C1N
InChIInChI=1S/C22H19FN4O4S/c1-27-20(28)22(26-21(27)24,15-6-3-7-17(11-15)31-32(2,29)30)16-8-9-19(23)18(12-16)14-5-4-10-25-13-14/h3-13H,1-2H3,(H2,24,26)
InChIKeyWWTVPHIQEOBREW-UHFFFAOYSA-N
XLogP2.26
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The IUPAC name of [3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (CID 24991739) is [3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is CN1C(=O)C(c2cccc(OS(C)(=O)=O)c2)(c2ccc(F)c(-c3cccnc3)c2)N=C1N.
What is the InChIKey of [3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The InChIKey is WWTVPHIQEOBREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O4S/c1-27-20(28)22(26-21(27)24,15-6-3-7-17(11-15)31-32(2,29)30)16-8-9-19(23)18(12-16)14-5-4-10-25-13-14/h3-13H,1-2H3,(H2,24,26).
What are the key properties of [3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate has a molecular weight of 454.48 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 24991739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).