1-(3-amino-4-fluorophenyl)ethanone;7-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;methane;methyl 4-fluoro-3-[(7-fluoroimidazo[1,2-a]pyridine-3-carbonyl)amino]benzoate

C33H28BrF3N6O6 — CID 157307603

About 1-(3-amino-4-fluorophenyl)ethanone;7-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;methane;methyl 4-fluoro-3-[(7-fluoroimidazo[1,2-a]pyridine-3-carbonyl)amino]benzoate

1-(3-amino-4-fluorophenyl)ethanone;7-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;methane;methyl 4-fluoro-3-[(7-fluoroimidazo[1,2-a]pyridine-3-carbonyl)amino]benzoate (PubChem CID 157307603) has the molecular formula C33H28BrF3N6O6 and a molecular weight of 741.52 g/mol. Its IUPAC name is 1-(3-amino-4-fluorophenyl)ethanone;7-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;methane;methyl 4-fluoro-3-[(7-fluoroimidazo[1,2-a]pyridine-3-carbonyl)amino]benzoate.

Molecular Properties

• Compound Name: 1-(3-amino-4-fluorophenyl)ethanone;7-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;methane;methyl 4-fluoro-3-[(7-fluoroimidazo[1,2-a]pyridine-3-carbonyl)amino]benzoate
• PubChem CID: 157307603
• Molecular Formula: C33H28BrF3N6O6
• Molecular Weight: 741.52 g/mol
• Exact Mass: 740.12
• IUPAC Name: 1-(3-amino-4-fluorophenyl)ethanone;7-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;methane;methyl 4-fluoro-3-[(7-fluoroimidazo[1,2-a]pyridine-3-carbonyl)amino]benzoate
• SMILES: C.CC(=O)c1ccc(F)c(N)c1.COC(=O)c1ccc(F)c(NC(=O)c2cnc3cc(F)ccn23)c1.O=C(O)c1cnc2cc(Br)ccn12
• InChI: InChI=1S/C16H11F2N3O3.C8H5BrN2O2.C8H8FNO.CH4/c1-24-16(23)9-2-3-11(18)12(6-9)20-15(22)13-8-19-14-7-10(17)4-5-21(13)14;9-5-1-2-11-6(8(12)13)4-10-7(11)3-5;1-5(11)6-2-3-7(9)8(10)4-6;/h2-8H,1H3,(H,20,22);1-4H,(H,12,13);2-4H,10H2,1H3;1H4
• InChIKey: BCRAEGBWEQPQIB-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 170.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.52
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-fluorophenyl)ethanone;7-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;methane;methyl 4-fluoro-3-[(7-fluoroimidazo[1,2-a]pyridine-3-carbonyl)amino]benzoate?

The IUPAC name of 1-(3-amino-4-fluorophenyl)ethanone;7-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;methane;methyl 4-fluoro-3-[(7-fluoroimidazo[1,2-a]pyridine-3-carbonyl)amino]benzoate (CID 157307603) is 1-(3-amino-4-fluorophenyl)ethanone;7-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;methane;methyl 4-fluoro-3-[(7-fluoroimidazo[1,2-a]pyridine-3-carbonyl)amino]benzoate.

What is the SMILES notation for 1-(3-amino-4-fluorophenyl)ethanone;7-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;methane;methyl 4-fluoro-3-[(7-fluoroimidazo[1,2-a]pyridine-3-carbonyl)amino]benzoate?

The canonical SMILES for 1-(3-amino-4-fluorophenyl)ethanone;7-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;methane;methyl 4-fluoro-3-[(7-fluoroimidazo[1,2-a]pyridine-3-carbonyl)amino]benzoate is C.CC(=O)c1ccc(F)c(N)c1.COC(=O)c1ccc(F)c(NC(=O)c2cnc3cc(F)ccn23)c1.O=C(O)c1cnc2cc(Br)ccn12.

What is the InChIKey of 1-(3-amino-4-fluorophenyl)ethanone;7-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;methane;methyl 4-fluoro-3-[(7-fluoroimidazo[1,2-a]pyridine-3-carbonyl)amino]benzoate?

The InChIKey is BCRAEGBWEQPQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O3.C8H5BrN2O2.C8H8FNO.CH4/c1-24-16(23)9-2-3-11(18)12(6-9)20-15(22)13-8-19-14-7-10(17)4-5-21(13)14;9-5-1-2-11-6(8(12)13)4-10-7(11)3-5;1-5(11)6-2-3-7(9)8(10)4-6;/h2-8H,1H3,(H,20,22);1-4H,(H,12,13);2-4H,10H2,1H3;1H4.

What are the key properties of 1-(3-amino-4-fluorophenyl)ethanone;7-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;methane;methyl 4-fluoro-3-[(7-fluoroimidazo[1,2-a]pyridine-3-carbonyl)amino]benzoate?

1-(3-amino-4-fluorophenyl)ethanone;7-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;methane;methyl 4-fluoro-3-[(7-fluoroimidazo[1,2-a]pyridine-3-carbonyl)amino]benzoate has a molecular weight of 741.52 g/mol, XLogP of 6.69, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-4-fluorophenyl)ethanone;7-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;methane;methyl 4-fluoro-3-[(7-fluoroimidazo[1,2-a]pyridine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 157307603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).