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

C22H17ClF2N4O4S — CID 24991735

IUPAC[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCN1C(=O)C(c2cccc(OS(C)(=O)=O)c2)(c2ccc(F)c(-c3cc(Cl)cnc3F)c2)N=C1N
InChIInChI=1S/C22H17ClF2N4O4S/c1-29-20(30)22(28-21(29)26,12-4-3-5-15(8-12)33-34(2,31)32)13-6-7-18(24)16(9-13)17-10-14(23)11-27-19(17)25/h3-11H,1-2H3,(H2,26,28)
InChIKeyYZNMXLSMEUFRDT-UHFFFAOYSA-N
MW506.92 g/mol
LogP3.05
Rot. Bonds5

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

[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (PubChem CID 24991735) has the molecular formula C22H17ClF2N4O4S and a molecular weight of 506.92 g/mol. Its IUPAC name is [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
PubChem CID24991735
Molecular FormulaC22H17ClF2N4O4S
Molecular Weight506.92 g/mol
Exact Mass506.06
IUPAC Name[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCN1C(=O)C(c2cccc(OS(C)(=O)=O)c2)(c2ccc(F)c(-c3cc(Cl)cnc3F)c2)N=C1N
InChIInChI=1S/C22H17ClF2N4O4S/c1-29-20(30)22(28-21(29)26,12-4-3-5-15(8-12)33-34(2,31)32)13-6-7-18(24)16(9-13)17-10-14(23)11-27-19(17)25/h3-11H,1-2H3,(H2,26,28)
InChIKeyYZNMXLSMEUFRDT-UHFFFAOYSA-N
XLogP3.05
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.92
LogP ≤ 53.05
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'}

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Related Compounds

[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
CID 24991739
[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazolidin-4-yl]phenyl] methanesulfonate
CID 87737761
[3-[2-amino-4-[3-(cyclopenten-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
CID 59763902
[3-[6-amino-8-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate
CID 24899869
[3-[2-amino-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride
CID 24986218
(5R)-2-amino-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one
CID 59834568
[4-[(4S)-2-amino-1-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-4-yl]phenyl] methanesulfonate
CID 87682940
[3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,3-dihydro-1H-indene-5-sulfonate
CID 87747753
2-amino-5-(4-fluoro-3-phenylphenyl)-3-methyl-5-phenylimidazol-4-one
CID 163906937
[3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] morpholine-4-sulfonate
CID 69082181
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(2,5-difluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
CID 52944484
[4-[2-amino-4-[3-chloro-5-(2-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
CID 91452921

Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The IUPAC name of [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (CID 24991735) is [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is CN1C(=O)C(c2cccc(OS(C)(=O)=O)c2)(c2ccc(F)c(-c3cc(Cl)cnc3F)c2)N=C1N.
What is the InChIKey of [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The InChIKey is YZNMXLSMEUFRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N4O4S/c1-29-20(30)22(28-21(29)26,12-4-3-5-15(8-12)33-34(2,31)32)13-6-7-18(24)16(9-13)17-10-14(23)11-27-19(17)25/h3-11H,1-2H3,(H2,26,28).
What are the key properties of [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate has a molecular weight of 506.92 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 24991735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).