[3-[5-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride

C23H21Cl2FN4O4S — CID 86621739

IUPAC[3-[5-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride
SMILESCc1cc(C2(c3ccc(F)c(-c4cc(Cl)cc(OS(C)(=O)=O)c4)c3)N=C(N)N(C)C2=O)ccn1.Cl
InChIInChI=1S/C23H20ClFN4O4S.ClH/c1-13-8-16(6-7-27-13)23(21(30)29(2)22(26)28-23)15-4-5-20(25)19(11-15)14-9-17(24)12-18(10-14)33-34(3,31)32;/h4-12H,1-3H3,(H2,26,28);1H
InChIKeyOURJLNYXHCIQNL-UHFFFAOYSA-N
MW539.42 g/mol
LogP3.64
Rot. Bonds5

About [3-[5-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride

[3-[5-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride (PubChem CID 86621739) has the molecular formula C23H21Cl2FN4O4S and a molecular weight of 539.42 g/mol. Its IUPAC name is [3-[5-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride.

Molecular Properties

Compound Name[3-[5-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride
PubChem CID86621739
Molecular FormulaC23H21Cl2FN4O4S
Molecular Weight539.42 g/mol
Exact Mass538.06
IUPAC Name[3-[5-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride
SMILESCc1cc(C2(c3ccc(F)c(-c4cc(Cl)cc(OS(C)(=O)=O)c4)c3)N=C(N)N(C)C2=O)ccn1.Cl
InChIInChI=1S/C23H20ClFN4O4S.ClH/c1-13-8-16(6-7-27-13)23(21(30)29(2)22(26)28-23)15-4-5-20(25)19(11-15)14-9-17(24)12-18(10-14)33-34(3,31)32;/h4-12H,1-3H3,(H2,26,28);1H
InChIKeyOURJLNYXHCIQNL-UHFFFAOYSA-N
XLogP3.64
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.42
LogP ≤ 53.64
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-[5-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride?
The IUPAC name of [3-[5-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride (CID 86621739) is [3-[5-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride.
What is the SMILES notation for [3-[5-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride?
The canonical SMILES for [3-[5-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride is Cc1cc(C2(c3ccc(F)c(-c4cc(Cl)cc(OS(C)(=O)=O)c4)c3)N=C(N)N(C)C2=O)ccn1.Cl.
What is the InChIKey of [3-[5-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride?
The InChIKey is OURJLNYXHCIQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O4S.ClH/c1-13-8-16(6-7-27-13)23(21(30)29(2)22(26)28-23)15-4-5-20(25)19(11-15)14-9-17(24)12-18(10-14)33-34(3,31)32;/h4-12H,1-3H3,(H2,26,28);1H.
What are the key properties of [3-[5-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride?
[3-[5-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride has a molecular weight of 539.42 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate;hydrochloride is sourced from PubChem (CID 86621739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).