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

C22H22FN3O4S — CID 59763902

IUPAC[3-[2-amino-4-[3-(cyclopenten-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCN1C(=O)C(c2cccc(OS(C)(=O)=O)c2)(c2ccc(F)c(C3=CCCC3)c2)N=C1N
InChIInChI=1S/C22H22FN3O4S/c1-26-20(27)22(25-21(26)24,15-8-5-9-17(12-15)30-31(2,28)29)16-10-11-19(23)18(13-16)14-6-3-4-7-14/h5-6,8-13H,3-4,7H2,1-2H3,(H2,24,25)
InChIKeyZDLAPVSVBWVKJG-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.76
Rot. Bonds5

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

[3-[2-amino-4-[3-(cyclopenten-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (PubChem CID 59763902) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is [3-[2-amino-4-[3-(cyclopenten-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[2-amino-4-[3-(cyclopenten-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
PubChem CID59763902
Molecular FormulaC22H22FN3O4S
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC Name[3-[2-amino-4-[3-(cyclopenten-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCN1C(=O)C(c2cccc(OS(C)(=O)=O)c2)(c2ccc(F)c(C3=CCCC3)c2)N=C1N
InChIInChI=1S/C22H22FN3O4S/c1-26-20(27)22(25-21(26)24,15-8-5-9-17(12-15)30-31(2,28)29)16-10-11-19(23)18(13-16)14-6-3-4-7-14/h5-6,8-13H,3-4,7H2,1-2H3,(H2,24,25)
InChIKeyZDLAPVSVBWVKJG-UHFFFAOYSA-N
XLogP2.76
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-oxoimidazol-4-yl]phenyl] methanesulfonate
CID 24991735
[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
[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
[4-[(4S)-2-amino-1-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-4-yl]phenyl] methanesulfonate
CID 87682940
2-amino-5-(4-fluoro-3-phenylphenyl)-3-methyl-5-phenylimidazol-4-one
CID 163906937
[3-[3-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate
CID 87682520
acetic acid;bis([4-[2-amino-4-(3-cyclohexyl-4-fluorophenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate)
CID 24987296
[3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] morpholine-4-sulfonate
CID 69082181
[2-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate
CID 87784376
3-[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid
CID 87746366
2-amino-3-methyl-5-phenyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)imidazol-4-one
CID 16750320

Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-4-[3-(cyclopenten-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The IUPAC name of [3-[2-amino-4-[3-(cyclopenten-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (CID 59763902) is [3-[2-amino-4-[3-(cyclopenten-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[2-amino-4-[3-(cyclopenten-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [3-[2-amino-4-[3-(cyclopenten-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is CN1C(=O)C(c2cccc(OS(C)(=O)=O)c2)(c2ccc(F)c(C3=CCCC3)c2)N=C1N.
What is the InChIKey of [3-[2-amino-4-[3-(cyclopenten-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The InChIKey is ZDLAPVSVBWVKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-26-20(27)22(25-21(26)24,15-8-5-9-17(12-15)30-31(2,28)29)16-10-11-19(23)18(13-16)14-6-3-4-7-14/h5-6,8-13H,3-4,7H2,1-2H3,(H2,24,25).
What are the key properties of [3-[2-amino-4-[3-(cyclopenten-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
[3-[2-amino-4-[3-(cyclopenten-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate has a molecular weight of 443.50 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-4-[3-(cyclopenten-1-yl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 59763902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).