[3-[5-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate

C24H22ClFN4O4S — CID 87747649

IUPAC[3-[5-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-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)cc(C)n1
InChIInChI=1S/C24H22ClFN4O4S/c1-13-7-17(8-14(2)28-13)24(22(31)30(3)23(27)29-24)16-5-6-21(26)20(11-16)15-9-18(25)12-19(10-15)34-35(4,32)33/h5-12H,1-4H3,(H2,27,29)
InChIKeyOUAZYYGMYGKKIN-UHFFFAOYSA-N
MW516.98 g/mol
LogP3.53
Rot. Bonds5

About [3-[5-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate

[3-[5-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate (PubChem CID 87747649) has the molecular formula C24H22ClFN4O4S and a molecular weight of 516.98 g/mol. Its IUPAC name is [3-[5-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[5-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate
PubChem CID87747649
Molecular FormulaC24H22ClFN4O4S
Molecular Weight516.98 g/mol
Exact Mass516.10
IUPAC Name[3-[5-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-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)cc(C)n1
InChIInChI=1S/C24H22ClFN4O4S/c1-13-7-17(8-14(2)28-13)24(22(31)30(3)23(27)29-24)16-5-6-21(26)20(11-16)15-9-18(25)12-19(10-15)34-35(4,32)33/h5-12H,1-4H3,(H2,27,29)
InChIKeyOUAZYYGMYGKKIN-UHFFFAOYSA-N
XLogP3.53
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.98
LogP ≤ 53.53
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-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate?
The IUPAC name of [3-[5-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate (CID 87747649) is [3-[5-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate.
What is the SMILES notation for [3-[5-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate?
The canonical SMILES for [3-[5-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-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)cc(C)n1.
What is the InChIKey of [3-[5-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate?
The InChIKey is OUAZYYGMYGKKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O4S/c1-13-7-17(8-14(2)28-13)24(22(31)30(3)23(27)29-24)16-5-6-21(26)20(11-16)15-9-18(25)12-19(10-15)34-35(4,32)33/h5-12H,1-4H3,(H2,27,29).
What are the key properties of [3-[5-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate?
[3-[5-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate has a molecular weight of 516.98 g/mol, XLogP of 3.53, 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-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-chlorophenyl] methanesulfonate is sourced from PubChem (CID 87747649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).