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

C22H18F2N4O4S — CID 59763894

IUPAC[4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(-c3cccnc3F)c2)N=C1N
InChIInChI=1S/C22H18F2N4O4S/c1-28-20(29)22(27-21(28)25,13-5-8-15(9-6-13)32-33(2,30)31)14-7-10-18(23)17(12-14)16-4-3-11-26-19(16)24/h3-12H,1-2H3,(H2,25,27)
InChIKeyGYMVCTNTEDVWFL-UHFFFAOYSA-N
MW472.47 g/mol
LogP2.40
Rot. Bonds5

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

[4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (PubChem CID 59763894) has the molecular formula C22H18F2N4O4S and a molecular weight of 472.47 g/mol. Its IUPAC name is [4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
PubChem CID59763894
Molecular FormulaC22H18F2N4O4S
Molecular Weight472.47 g/mol
Exact Mass472.10
IUPAC Name[4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(-c3cccnc3F)c2)N=C1N
InChIInChI=1S/C22H18F2N4O4S/c1-28-20(29)22(27-21(28)25,13-5-8-15(9-6-13)32-33(2,30)31)14-7-10-18(23)17(12-14)16-4-3-11-26-19(16)24/h3-12H,1-2H3,(H2,25,27)
InChIKeyGYMVCTNTEDVWFL-UHFFFAOYSA-N
XLogP2.40
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 52.40
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

2-amino-4-(4-methoxy-3-methylphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11516577
2-amino-4-(4-methoxy-3-(trifluoromethyl)phenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11532248
2-amino-4-(4-methoxy-3-methylphenyl)-1-methyl-4-(4-methyl-3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11538592
2-amino-4-(3-cyclopentyl-4-methoxyphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11553983
2-amino-4-(3-fluoro-4-methoxyphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11632510
5-(2-amino-1-methyl-5-oxo-4-(3-(pyridin-3-yl)phenyl)-4,5-dihydro-1H-imidazol-4-yl)-2-methoxybenzonitrile
CID 11639859
2-Amino-3-methyl-5-pyridin-4-yl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-one
CID 15951486
2-Amino-5-[3-(3-methoxyphenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one
CID 15951489
(4S)-2-amino-4-(4-fluoro-3-(2-fluoropyridin-3-yl)phenyl)-4-(4-methoxy-3-methylphenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 44631933
(4R)-2-amino-4-(4-fluoro-3-(2-fluoropyridin-3-yl)phenyl)-4-(4-methoxy-3-methylphenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 45488105
2-amino-4-(3-(2-fluoropyridin-3-yl)phenyl)-1-methyl-4-(4-(trifluoromethoxy)phenyl)-1H-imidazol-5(4H)-one
CID 45488111
2-amino-4-(3-(2-fluoropyridin-3-yl)phenyl)-4-(4-methoxy-3-methylphenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 45488119

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (CID 59763894) is [4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is CN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(-c3cccnc3F)c2)N=C1N.
What is the InChIKey of [4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The InChIKey is GYMVCTNTEDVWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O4S/c1-28-20(29)22(27-21(28)25,13-5-8-15(9-6-13)32-33(2,30)31)14-7-10-18(23)17(12-14)16-4-3-11-26-19(16)24/h3-12H,1-2H3,(H2,25,27).
What are the key properties of [4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
[4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate has a molecular weight of 472.47 g/mol, XLogP of 2.40, 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-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 59763894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).