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

C24H22ClFN4O4S — CID 87682300

IUPAC[4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4ccnc(Cl)c4F)c3)N=C(N)N(C)C2=O)cc1
InChIInChI=1S/C24H22ClFN4O4S/c1-3-13-35(32,33)34-18-9-7-16(8-10-18)24(22(31)30(2)23(27)29-24)17-6-4-5-15(14-17)19-11-12-28-21(25)20(19)26/h4-12,14H,3,13H2,1-2H3,(H2,27,29)
InChIKeyQVEWEBKYXKJTNG-UHFFFAOYSA-N
MW516.98 g/mol
LogP3.69
Rot. Bonds7

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

[4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate (PubChem CID 87682300) has the molecular formula C24H22ClFN4O4S and a molecular weight of 516.98 g/mol. Its IUPAC name is [4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate.

Molecular Properties

Compound Name[4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate
PubChem CID87682300
Molecular FormulaC24H22ClFN4O4S
Molecular Weight516.98 g/mol
Exact Mass516.10
IUPAC Name[4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4ccnc(Cl)c4F)c3)N=C(N)N(C)C2=O)cc1
InChIInChI=1S/C24H22ClFN4O4S/c1-3-13-35(32,33)34-18-9-7-16(8-10-18)24(22(31)30(2)23(27)29-24)17-6-4-5-15(14-17)19-11-12-28-21(25)20(19)26/h4-12,14H,3,13H2,1-2H3,(H2,27,29)
InChIKeyQVEWEBKYXKJTNG-UHFFFAOYSA-N
XLogP3.69
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.98
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-(3-chloro-4-methoxyphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11545958
2-amino-4-(3-fluoro-4-methoxyphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11632510
2-amino-4-(3-(2-fluoropyridin-3-yl)phenyl)-1-methyl-4-(4-(trifluoromethoxy)phenyl)-1H-imidazol-5(4H)-one
CID 45488111
2-amino-4-(3-(2-fluoropyridin-3-yl)phenyl)-4-(4-methoxy-3-methylphenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 45488119
(R)-2-amino-4-(3-(2-fluoropyridin-3-yl)phenyl)-1-methyl-4-(4-(trifluoromethoxy)phenyl)-1H-imidazol-5(4H)-one
CID 52946950
(R)-2-amino-4-(3-(2-fluoropyridin-3-yl)phenyl)-4-(4-methoxyphenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 52940827
(R)-2-amino-4-(4-(difluoromethoxy)phenyl)-4-(3-(2-fluoropyridin-3-yl)phenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 52942108
(5S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one
CID 52946928
(5R)-2-amino-3-methyl-5-(3-pyridin-3-ylphenyl)-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one
CID 52948153
2-Amino-3-methyl-5-(3-pyridin-3-ylphenyl)-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one
CID 11502782
2-Amino-5-[3-chloro-4-(trifluoromethoxy)phenyl]-5-(4-fluoro-3-pyridin-3-ylphenyl)-3-methylimidazol-4-one
CID 11576568
(5R)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one
CID 11647091

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate?
The IUPAC name of [4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate (CID 87682300) is [4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate.
What is the SMILES notation for [4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate?
The canonical SMILES for [4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4ccnc(Cl)c4F)c3)N=C(N)N(C)C2=O)cc1.
What is the InChIKey of [4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate?
The InChIKey is QVEWEBKYXKJTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O4S/c1-3-13-35(32,33)34-18-9-7-16(8-10-18)24(22(31)30(2)23(27)29-24)17-6-4-5-15(14-17)19-11-12-28-21(25)20(19)26/h4-12,14H,3,13H2,1-2H3,(H2,27,29).
What are the key properties of [4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate?
[4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate has a molecular weight of 516.98 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-[3-(2-chloro-3-fluoro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate is sourced from PubChem (CID 87682300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).