2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one

C24H21F4N3O2 — CID 68996754

IUPAC2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)C(c2ccc(F)c(C#CCCF)c2)(c2ccc(OC(F)F)c(C3CC3)c2)N=C1N
InChIInChI=1S/C24H21F4N3O2/c1-31-21(32)24(30-23(31)29,16-7-9-19(26)15(12-16)4-2-3-11-25)17-8-10-20(33-22(27)28)18(13-17)14-5-6-14/h7-10,12-14,22H,3,5-6,11H2,1H3,(H2,29,30)
InChIKeyKNXICDCLZBCRDR-UHFFFAOYSA-N
MW459.44 g/mol
LogP4.05
Rot. Bonds6

About 2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one

2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one (PubChem CID 68996754) has the molecular formula C24H21F4N3O2 and a molecular weight of 459.44 g/mol. Its IUPAC name is 2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one
PubChem CID68996754
Molecular FormulaC24H21F4N3O2
Molecular Weight459.44 g/mol
Exact Mass459.16
IUPAC Name2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)C(c2ccc(F)c(C#CCCF)c2)(c2ccc(OC(F)F)c(C3CC3)c2)N=C1N
InChIInChI=1S/C24H21F4N3O2/c1-31-21(32)24(30-23(31)29,16-7-9-19(26)15(12-16)4-2-3-11-25)17-8-10-20(33-22(27)28)18(13-17)14-5-6-14/h7-10,12-14,22H,3,5-6,11H2,1H3,(H2,29,30)
InChIKeyKNXICDCLZBCRDR-UHFFFAOYSA-N
XLogP4.05
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one;ethane
CID 145483171
(5S)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
CID 25127623
(5S)-2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[3-(3-fluoropropyl)phenyl]-3-methylimidazol-4-one
CID 71032779
2-amino-5-(3-bromo-4-fluorophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one;2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(4-fluoro-3-pent-1-ynylphenyl)-3-methylimidazol-4-one;methane;pent-1-yne
CID 157258797
2-amino-5-[4-(difluoromethoxy)-3-ethylphenyl]-5-[4-fluoro-3-(fluoromethyl)phenyl]-3-methylimidazol-4-one
CID 71032909
2-amino-5-(3-bromo-4-fluorophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one;2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[4-fluoro-3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one;methane;3-methoxyprop-1-yne
CID 159678224
2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[4-fluoro-3-(2-fluoroethoxy)phenyl]-3-methylimidazol-4-one
CID 25069565
(5R)-2-amino-5-(3-but-1-ynyl-4-fluorophenyl)-5-[3-cyclopropyl-4-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-3-methylimidazol-4-one
CID 70289351
2-amino-5-[4-(difluoromethoxy)-3-(2-fluoroethyl)phenyl]-3-methyl-5-phenylimidazol-4-one
CID 25073051
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(3-fluoroprop-1-ynyl)phenyl]-3-methylimidazol-4-one
CID 52944411
2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(1-methylpyrazol-4-yl)imidazol-4-one
CID 138468759
2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one
CID 25073048

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one?
The IUPAC name of 2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one (CID 68996754) is 2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for 2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for 2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one is CN1C(=O)C(c2ccc(F)c(C#CCCF)c2)(c2ccc(OC(F)F)c(C3CC3)c2)N=C1N.
What is the InChIKey of 2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one?
The InChIKey is KNXICDCLZBCRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3O2/c1-31-21(32)24(30-23(31)29,16-7-9-19(26)15(12-16)4-2-3-11-25)17-8-10-20(33-22(27)28)18(13-17)14-5-6-14/h7-10,12-14,22H,3,5-6,11H2,1H3,(H2,29,30).
What are the key properties of 2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one?
2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one has a molecular weight of 459.44 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 68996754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).