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

C23H20ClFN4O4S — CID 59763946

IUPAC[3-[5-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate
SMILESCc1cc(C2(c3ccc(F)c(-c4cc(Cl)cc(OS(C)(=O)=O)c4)c3)N=C(N)N(C)C2=O)ccn1
InChIInChI=1S/C23H20ClFN4O4S/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)
InChIKeyCNVRGLYNYJHKIR-UHFFFAOYSA-N
MW502.96 g/mol
LogP3.22
Rot. Bonds5

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

[3-[5-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate (PubChem CID 59763946) has the molecular formula C23H20ClFN4O4S and a molecular weight of 502.96 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.

Molecular Properties

Compound Name[3-[5-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate
PubChem CID59763946
Molecular FormulaC23H20ClFN4O4S
Molecular Weight502.96 g/mol
Exact Mass502.09
IUPAC Name[3-[5-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate
SMILESCc1cc(C2(c3ccc(F)c(-c4cc(Cl)cc(OS(C)(=O)=O)c4)c3)N=C(N)N(C)C2=O)ccn1
InChIInChI=1S/C23H20ClFN4O4S/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)
InChIKeyCNVRGLYNYJHKIR-UHFFFAOYSA-N
XLogP3.22
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.96
LogP ≤ 53.22
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?
The IUPAC name of [3-[5-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate (CID 59763946) is [3-[5-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate.
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?
The canonical SMILES for [3-[5-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate is Cc1cc(C2(c3ccc(F)c(-c4cc(Cl)cc(OS(C)(=O)=O)c4)c3)N=C(N)N(C)C2=O)ccn1.
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?
The InChIKey is CNVRGLYNYJHKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O4S/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).
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?
[3-[5-[2-amino-1-methyl-4-(2-methyl-4-pyridinyl)-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate has a molecular weight of 502.96 g/mol, XLogP of 3.22, 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 is sourced from PubChem (CID 59763946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).