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

C22H18ClFN4O4S — CID 24986583

IUPAC[4-[2-amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(-c3cnccc3Cl)c2)N=C1N
InChIInChI=1S/C22H18ClFN4O4S/c1-28-20(29)22(27-21(28)25,13-3-6-15(7-4-13)32-33(2,30)31)14-5-8-19(24)16(11-14)17-12-26-10-9-18(17)23/h3-12H,1-2H3,(H2,25,27)
InChIKeyOUYVGLJCASUWQR-UHFFFAOYSA-N
MW488.93 g/mol
LogP2.91
Rot. Bonds5

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

[4-[2-amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (PubChem CID 24986583) has the molecular formula C22H18ClFN4O4S and a molecular weight of 488.93 g/mol. Its IUPAC name is [4-[2-amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
PubChem CID24986583
Molecular FormulaC22H18ClFN4O4S
Molecular Weight488.93 g/mol
Exact Mass488.07
IUPAC Name[4-[2-amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(-c3cnccc3Cl)c2)N=C1N
InChIInChI=1S/C22H18ClFN4O4S/c1-28-20(29)22(27-21(28)25,13-3-6-15(7-4-13)32-33(2,30)31)14-5-8-19(24)16(11-14)17-12-26-10-9-18(17)23/h3-12H,1-2H3,(H2,25,27)
InChIKeyOUYVGLJCASUWQR-UHFFFAOYSA-N
XLogP2.91
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.93
LogP ≤ 52.91
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 [4-[2-amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (CID 24986583) is [4-[2-amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is CN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(-c3cnccc3Cl)c2)N=C1N.
What is the InChIKey of [4-[2-amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The InChIKey is OUYVGLJCASUWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O4S/c1-28-20(29)22(27-21(28)25,13-3-6-15(7-4-13)32-33(2,30)31)14-5-8-19(24)16(11-14)17-12-26-10-9-18(17)23/h3-12H,1-2H3,(H2,25,27).
What are the key properties of [4-[2-amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
[4-[2-amino-4-[3-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate has a molecular weight of 488.93 g/mol, XLogP of 2.91, 5 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-(4-chloro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 24986583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).