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

C47H49BrF6N6O4 — CID 157258797

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-pent-1-ynylphenyl)-3-methylimidazol-4-one;methane;pent-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-pent-1-ynylphenyl)-3-methylimidazol-4-one;methane;pent-1-yne (PubChem CID 157258797) has the molecular formula C47H49BrF6N6O4 and a molecular weight of 955.84 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-pent-1-ynylphenyl)-3-methylimidazol-4-one;methane;pent-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-pent-1-ynylphenyl)-3-methylimidazol-4-one;methane;pent-1-yne
• PubChem CID: 157258797
• Molecular Formula: C47H49BrF6N6O4
• Molecular Weight: 955.84 g/mol
• Exact Mass: 954.29
• 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-pent-1-ynylphenyl)-3-methylimidazol-4-one;methane;pent-1-yne
• SMILES: C.C#CCCC.CCCC#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/C23H22F3N3O2.C18H15BrF3N3O2.C5H8.CH4/c1-4-5-6-7-15-13-17(8-10-18(15)24)23(20(30)29(3)22(27)28-23)16-9-11-19(14(2)12-16)31-21(25)26;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;1-3-5-4-2;/h8-13,21H,4-5H2,1-3H3,(H2,27,28);3-8,16H,1-2H3,(H2,23,24);1H,4-5H2,2H3;1H4
• InChIKey: AXFCGNUDVXZQBO-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 135.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.84
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-pent-1-ynylphenyl)-3-methylimidazol-4-one;methane;pent-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-pent-1-ynylphenyl)-3-methylimidazol-4-one;methane;pent-1-yne (CID 157258797) 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-pent-1-ynylphenyl)-3-methylimidazol-4-one;methane;pent-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-pent-1-ynylphenyl)-3-methylimidazol-4-one;methane;pent-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-pent-1-ynylphenyl)-3-methylimidazol-4-one;methane;pent-1-yne is C.C#CCCC.CCCC#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-pent-1-ynylphenyl)-3-methylimidazol-4-one;methane;pent-1-yne?

The InChIKey is AXFCGNUDVXZQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2.C18H15BrF3N3O2.C5H8.CH4/c1-4-5-6-7-15-13-17(8-10-18(15)24)23(20(30)29(3)22(27)28-23)16-9-11-19(14(2)12-16)31-21(25)26;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;1-3-5-4-2;/h8-13,21H,4-5H2,1-3H3,(H2,27,28);3-8,16H,1-2H3,(H2,23,24);1H,4-5H2,2H3;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-pent-1-ynylphenyl)-3-methylimidazol-4-one;methane;pent-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-pent-1-ynylphenyl)-3-methylimidazol-4-one;methane;pent-1-yne has a molecular weight of 955.84 g/mol, XLogP of 9.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-pent-1-ynylphenyl)-3-methylimidazol-4-one;methane;pent-1-yne is sourced from PubChem (CID 157258797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).