[6-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid;[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]acetate

C44H46B2F2N4O10 — CID 159052475

About [6-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid;[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]acetate

[6-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid;[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]acetate (PubChem CID 159052475) has the molecular formula C44H46B2F2N4O10 and a molecular weight of 850.49 g/mol. Its IUPAC name is [6-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid;[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]acetate.

Molecular Properties

• Compound Name: [6-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid;[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]acetate
• PubChem CID: 159052475
• Molecular Formula: C44H46B2F2N4O10
• Molecular Weight: 850.49 g/mol
• Exact Mass: 850.34
• IUPAC Name: [6-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid;[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]acetate
• SMILES: Cc1noc(-c2ccc(B(O)O)cn2)c1CC(=O)O[C@H](C)c1ccccc1F.Cc1noc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)c1CC(=O)O[C@H](C)c1ccccc1F
• InChI: InChI=1S/C25H28BFN2O5.C19H18BFN2O5/c1-15-19(13-22(30)31-16(2)18-9-7-8-10-20(18)27)23(32-29-15)21-12-11-17(14-28-21)26-33-24(3,4)25(5,6)34-26;1-11-15(9-18(24)27-12(2)14-5-3-4-6-16(14)21)19(28-23-11)17-8-7-13(10-22-17)20(25)26/h7-12,14,16H,13H2,1-6H3;3-8,10,12,25-26H,9H2,1-2H3/t16-;12-/m11/s1
• InChIKey: JXLBIFBDPPQVBO-HLIUPHQXSA-N
• XLogP: 6.04
• TPSA: 189.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.49
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid;[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]acetate?

The IUPAC name of [6-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid;[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]acetate (CID 159052475) is [6-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid;[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]acetate.

What is the SMILES notation for [6-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid;[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]acetate?

The canonical SMILES for [6-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid;[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]acetate is Cc1noc(-c2ccc(B(O)O)cn2)c1CC(=O)O[C@H](C)c1ccccc1F.Cc1noc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)c1CC(=O)O[C@H](C)c1ccccc1F.

What is the InChIKey of [6-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid;[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]acetate?

The InChIKey is JXLBIFBDPPQVBO-HLIUPHQXSA-N. The full InChI is InChI=1S/C25H28BFN2O5.C19H18BFN2O5/c1-15-19(13-22(30)31-16(2)18-9-7-8-10-20(18)27)23(32-29-15)21-12-11-17(14-28-21)26-33-24(3,4)25(5,6)34-26;1-11-15(9-18(24)27-12(2)14-5-3-4-6-16(14)21)19(28-23-11)17-8-7-13(10-22-17)20(25)26/h7-12,14,16H,13H2,1-6H3;3-8,10,12,25-26H,9H2,1-2H3/t16-;12-/m11/s1.

What are the key properties of [6-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid;[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]acetate?

[6-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid;[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]acetate has a molecular weight of 850.49 g/mol, XLogP of 6.04, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]boronic acid;[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]acetate is sourced from PubChem (CID 159052475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).