[(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid

C27H25BF3N3O4 — CID 151009689

About [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid

[(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid (PubChem CID 151009689) has the molecular formula C27H25BF3N3O4 and a molecular weight of 523.32 g/mol. Its IUPAC name is [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid
• PubChem CID: 151009689
• Molecular Formula: C27H25BF3N3O4
• Molecular Weight: 523.32 g/mol
• Exact Mass: 523.19
• IUPAC Name: [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid
• SMILES: Cc1ccc(C[C@H](NC(=O)OCCc2cccc(C=C(C#N)c3ccc(C(F)(F)F)cn3)c2)B(O)O)cc1
• InChI: InChI=1S/C27H25BF3N3O4/c1-18-5-7-20(8-6-18)15-25(28(36)37)34-26(35)38-12-11-19-3-2-4-21(13-19)14-22(16-32)24-10-9-23(17-33-24)27(29,30)31/h2-10,13-14,17,25,36-37H,11-12,15H2,1H3,(H,34,35)/t25-/m0/s1
• InChIKey: LVVCIFFKNGLELB-VWLOTQADSA-N
• XLogP: 4.36
• TPSA: 115.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.32
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid?

The IUPAC name of [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid (CID 151009689) is [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid.

What is the SMILES notation for [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid?

The canonical SMILES for [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid is Cc1ccc(C[C@H](NC(=O)OCCc2cccc(C=C(C#N)c3ccc(C(F)(F)F)cn3)c2)B(O)O)cc1.

What is the InChIKey of [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid?

The InChIKey is LVVCIFFKNGLELB-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25BF3N3O4/c1-18-5-7-20(8-6-18)15-25(28(36)37)34-26(35)38-12-11-19-3-2-4-21(13-19)14-22(16-32)24-10-9-23(17-33-24)27(29,30)31/h2-10,13-14,17,25,36-37H,11-12,15H2,1H3,(H,34,35)/t25-/m0/s1.

What are the key properties of [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid?

[(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid has a molecular weight of 523.32 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid is sourced from PubChem (CID 151009689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).