[4-[2-amino-4-[4-fluoro-3-(2-fluoro-5-methoxyphenyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate

C23H19F2N3O5S — CID 87684881

IUPAC[4-[2-amino-4-[4-fluoro-3-(2-fluoro-5-methoxyphenyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate
SMILESCOc1ccc(F)c(-c2cc(C3(c4ccc(OS(C)(=O)=O)cc4)N=C(N)NC3=O)ccc2F)c1
InChIInChI=1S/C23H19F2N3O5S/c1-32-16-8-10-20(25)18(12-16)17-11-14(5-9-19(17)24)23(21(29)27-22(26)28-23)13-3-6-15(7-4-13)33-34(2,30)31/h3-12H,1-2H3,(H3,26,27,28,29)
InChIKeyPUHFEDCVJFCCHC-UHFFFAOYSA-N
MW487.48 g/mol
LogP2.67
Rot. Bonds6

About [4-[2-amino-4-[4-fluoro-3-(2-fluoro-5-methoxyphenyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate

[4-[2-amino-4-[4-fluoro-3-(2-fluoro-5-methoxyphenyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate (PubChem CID 87684881) has the molecular formula C23H19F2N3O5S and a molecular weight of 487.48 g/mol. Its IUPAC name is [4-[2-amino-4-[4-fluoro-3-(2-fluoro-5-methoxyphenyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-amino-4-[4-fluoro-3-(2-fluoro-5-methoxyphenyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate
PubChem CID87684881
Molecular FormulaC23H19F2N3O5S
Molecular Weight487.48 g/mol
Exact Mass487.10
IUPAC Name[4-[2-amino-4-[4-fluoro-3-(2-fluoro-5-methoxyphenyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate
SMILESCOc1ccc(F)c(-c2cc(C3(c4ccc(OS(C)(=O)=O)cc4)N=C(N)NC3=O)ccc2F)c1
InChIInChI=1S/C23H19F2N3O5S/c1-32-16-8-10-20(25)18(12-16)17-11-14(5-9-19(17)24)23(21(29)27-22(26)28-23)13-3-6-15(7-4-13)33-34(2,30)31/h3-12H,1-2H3,(H3,26,27,28,29)
InChIKeyPUHFEDCVJFCCHC-UHFFFAOYSA-N
XLogP2.67
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(5r)-2-Amino-5-[4-(Difluoromethoxy)phenyl]-5-[4-Fluoro-3-(5-Fluoropent-1-Yn-1-Yl)phenyl]-3-Methyl-3,5-Dihydro-4h-Imidazol-4-One
CID 52948140
(2e,5r)-2-Imino-5-(3'-Methoxybiphenyl-3-Yl)-3-Methyl-5-Phenylimidazolidin-4-One
CID 70681036
2-Amino-5-[3-(3-methoxyphenyl)phenyl]-3-methyl-5-phenylimidazol-4-one
CID 11581511
(R)-2-amino-4-(4-(difluoromethoxy)phenyl)-1-methyl-4-(3-propylphenyl)-1H-imidazol-5(4H)-one
CID 16038399
(S)-2-amino-4-(4-(difluoromethoxy)phenyl)-1-methyl-4-phenyl-1H-imidazol-5(4H)-one
CID 16113753
(R)-2-amino-4-(3-butylphenyl)-4-(4-(difluoromethoxy)phenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 16113965
(S)-2-amino-4-(4-(difluoromethoxy)-3-methylphenyl)-1-methyl-4-phenyl-1H-imidazol-5(4H)-one
CID 25070195
(R)-2-amino-4-(4-(difluoromethoxy)-3-methylphenyl)-4-(4-fluoro-3-(3-methoxyprop-1-ynyl)phenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 25072741
(R)-2-amino-4-(4-(difluoromethoxy)-3-methylphenyl)-4-(4-fluoro-3-(pent-1-ynyl)phenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 25073049
(R)-2-amino-4-(4-(difluoromethoxy)phenyl)-4-(4-fluoro-3-(prop-1-ynyl)phenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 25127299
(R)-2-amino-4-(3-(cyclopropylethynyl)-4-fluorophenyl)-4-(4-(difluoromethoxy)phenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 25127622
(R)-2-amino-4-(4-(difluoromethoxy)phenyl)-1-methyl-4-(3-(pent-1-ynyl)phenyl)-1H-imidazol-5(4H)-one
CID 52940810

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-[4-fluoro-3-(2-fluoro-5-methoxyphenyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-amino-4-[4-fluoro-3-(2-fluoro-5-methoxyphenyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate (CID 87684881) is [4-[2-amino-4-[4-fluoro-3-(2-fluoro-5-methoxyphenyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-amino-4-[4-fluoro-3-(2-fluoro-5-methoxyphenyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-amino-4-[4-fluoro-3-(2-fluoro-5-methoxyphenyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate is COc1ccc(F)c(-c2cc(C3(c4ccc(OS(C)(=O)=O)cc4)N=C(N)NC3=O)ccc2F)c1.
What is the InChIKey of [4-[2-amino-4-[4-fluoro-3-(2-fluoro-5-methoxyphenyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate?
The InChIKey is PUHFEDCVJFCCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O5S/c1-32-16-8-10-20(25)18(12-16)17-11-14(5-9-19(17)24)23(21(29)27-22(26)28-23)13-3-6-15(7-4-13)33-34(2,30)31/h3-12H,1-2H3,(H3,26,27,28,29).
What are the key properties of [4-[2-amino-4-[4-fluoro-3-(2-fluoro-5-methoxyphenyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate?
[4-[2-amino-4-[4-fluoro-3-(2-fluoro-5-methoxyphenyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate has a molecular weight of 487.48 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-[4-fluoro-3-(2-fluoro-5-methoxyphenyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 87684881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).