2-bromo-1-phenylethanone;tert-butyl 3-[[5-(6-carbamimidoyl-5-fluoro-3-pyridinyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methane

C84H92BrF3N12O10 — CID 159612535

About 2-bromo-1-phenylethanone;tert-butyl 3-[[5-(6-carbamimidoyl-5-fluoro-3-pyridinyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methane

2-bromo-1-phenylethanone;tert-butyl 3-[[5-(6-carbamimidoyl-5-fluoro-3-pyridinyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methane (PubChem CID 159612535) has the molecular formula C84H92BrF3N12O10 and a molecular weight of 1566.63 g/mol. Its IUPAC name is 2-bromo-1-phenylethanone;tert-butyl 3-[[5-(6-carbamimidoyl-5-fluoro-3-pyridinyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methane.

Molecular Properties

• Compound Name: 2-bromo-1-phenylethanone;tert-butyl 3-[[5-(6-carbamimidoyl-5-fluoro-3-pyridinyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methane
• PubChem CID: 159612535
• Molecular Formula: C84H92BrF3N12O10
• Molecular Weight: 1566.63 g/mol
• Exact Mass: 1564.62
• IUPAC Name: 2-bromo-1-phenylethanone;tert-butyl 3-[[5-(6-carbamimidoyl-5-fluoro-3-pyridinyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methane
• SMILES: C.Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1cnc(-c2ncc(-c3ccccc3)[nH]2)c(F)c1.Cc1cc(OCC(C)(C)C(=O)OC(C)(C)C)ncc1-c1cnc(-c2ncc(-c3ccccc3)[nH]2)c(F)c1.O=C(CBr)c1ccccc1.[H]/N=C(\N)c1ncc(-c2cnc(OCC(C)(C)C(=O)OC(C)(C)C)cc2C)cc1F
• InChI: InChI=1S/C29H31FN4O3.C25H23FN4O3.C21H27FN4O3.C8H7BrO.CH4/c1-18-12-24(36-17-29(5,6)27(35)37-28(2,3)4)31-15-21(18)20-13-22(30)25(32-14-20)26-33-16-23(34-26)19-10-8-7-9-11-19;1-15-9-21(33-14-25(2,3)24(31)32)27-12-18(15)17-10-19(26)22(28-11-17)23-29-13-20(30-23)16-7-5-4-6-8-16;1-12-7-16(28-11-21(5,6)19(27)29-20(2,3)4)25-10-14(12)13-8-15(22)17(18(23)24)26-9-13;9-6-8(10)7-4-2-1-3-5-7;/h7-16H,17H2,1-6H3,(H,33,34);4-13H,14H2,1-3H3,(H,29,30)(H,31,32);7-10H,11H2,1-6H3,(H3,23,24);1-5H,6H2;1H4
• InChIKey: MMWMGNALGVFVQW-UHFFFAOYSA-N
• XLogP: 18.05
• TPSA: 319.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1566.63
LogP ≤ 5	18.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-phenylethanone;tert-butyl 3-[[5-(6-carbamimidoyl-5-fluoro-3-pyridinyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methane?

The IUPAC name of 2-bromo-1-phenylethanone;tert-butyl 3-[[5-(6-carbamimidoyl-5-fluoro-3-pyridinyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methane (CID 159612535) is 2-bromo-1-phenylethanone;tert-butyl 3-[[5-(6-carbamimidoyl-5-fluoro-3-pyridinyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methane.

What is the SMILES notation for 2-bromo-1-phenylethanone;tert-butyl 3-[[5-(6-carbamimidoyl-5-fluoro-3-pyridinyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methane?

The canonical SMILES for 2-bromo-1-phenylethanone;tert-butyl 3-[[5-(6-carbamimidoyl-5-fluoro-3-pyridinyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methane is C.Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1cnc(-c2ncc(-c3ccccc3)[nH]2)c(F)c1.Cc1cc(OCC(C)(C)C(=O)OC(C)(C)C)ncc1-c1cnc(-c2ncc(-c3ccccc3)[nH]2)c(F)c1.O=C(CBr)c1ccccc1.[H]/N=C(\N)c1ncc(-c2cnc(OCC(C)(C)C(=O)OC(C)(C)C)cc2C)cc1F.

What is the InChIKey of 2-bromo-1-phenylethanone;tert-butyl 3-[[5-(6-carbamimidoyl-5-fluoro-3-pyridinyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methane?

The InChIKey is MMWMGNALGVFVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3.C25H23FN4O3.C21H27FN4O3.C8H7BrO.CH4/c1-18-12-24(36-17-29(5,6)27(35)37-28(2,3)4)31-15-21(18)20-13-22(30)25(32-14-20)26-33-16-23(34-26)19-10-8-7-9-11-19;1-15-9-21(33-14-25(2,3)24(31)32)27-12-18(15)17-10-19(26)22(28-11-17)23-29-13-20(30-23)16-7-5-4-6-8-16;1-12-7-16(28-11-21(5,6)19(27)29-20(2,3)4)25-10-14(12)13-8-15(22)17(18(23)24)26-9-13;9-6-8(10)7-4-2-1-3-5-7;/h7-16H,17H2,1-6H3,(H,33,34);4-13H,14H2,1-3H3,(H,29,30)(H,31,32);7-10H,11H2,1-6H3,(H3,23,24);1-5H,6H2;1H4.

What are the key properties of 2-bromo-1-phenylethanone;tert-butyl 3-[[5-(6-carbamimidoyl-5-fluoro-3-pyridinyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methane?

2-bromo-1-phenylethanone;tert-butyl 3-[[5-(6-carbamimidoyl-5-fluoro-3-pyridinyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methane has a molecular weight of 1566.63 g/mol, XLogP of 18.05, 22 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-phenylethanone;tert-butyl 3-[[5-(6-carbamimidoyl-5-fluoro-3-pyridinyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[5-fluoro-6-(5-phenyl-1H-imidazol-2-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methane is sourced from PubChem (CID 159612535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).