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

C45H45BrF6N6O6 — CID 159678224

About 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

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 (PubChem CID 159678224) has the molecular formula C45H45BrF6N6O6 and a molecular weight of 959.78 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159678224
• Molecular Formula: C45H45BrF6N6O6
• Molecular Weight: 959.78 g/mol
• Exact Mass: 958.25
• IUPAC Name: 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
• SMILES: C.C#CCOC.COCC#Cc1cc(C2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)ccc1F.Cc1cc(C2(c3ccc(F)c(Br)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
• InChI: InChI=1S/C22H20F3N3O3.C18H15BrF3N3O2.C4H6O.CH4/c1-13-11-15(7-9-18(13)31-20(24)25)22(19(29)28(2)21(26)27-22)16-6-8-17(23)14(12-16)5-4-10-30-3;1-9-7-10(4-6-14(9)27-16(21)22)18(15(26)25(2)17(23)24-18)11-3-5-13(20)12(19)8-11;1-3-4-5-2;/h6-9,11-12,20H,10H2,1-3H3,(H2,26,27);3-8,16H,1-2H3,(H2,23,24);1H,4H2,2H3;1H4
• InChIKey: MUWPXGXKLHGITK-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 154.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.78
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.C#CCOC.COCC#Cc1cc(C2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)ccc1F.Cc1cc(C2(c3ccc(F)c(Br)c3)N=C(N)N(C)C2=O)ccc1OC(F)F.

What is the InChIKey of 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?

The InChIKey is MUWPXGXKLHGITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3.C18H15BrF3N3O2.C4H6O.CH4/c1-13-11-15(7-9-18(13)31-20(24)25)22(19(29)28(2)21(26)27-22)16-6-8-17(23)14(12-16)5-4-10-30-3;1-9-7-10(4-6-14(9)27-16(21)22)18(15(26)25(2)17(23)24-18)11-3-5-13(20)12(19)8-11;1-3-4-5-2;/h6-9,11-12,20H,10H2,1-3H3,(H2,26,27);3-8,16H,1-2H3,(H2,23,24);1H,4H2,2H3;1H4.

What are the key properties of 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?

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 has a molecular weight of 959.78 g/mol, XLogP of 7.19, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159678224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).