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

C27H26BF3N4O3 — CID 150877311

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

[(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid (PubChem CID 150877311) has the molecular formula C27H26BF3N4O3 and a molecular weight of 522.34 g/mol. Its IUPAC name is [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid
• PubChem CID: 150877311
• Molecular Formula: C27H26BF3N4O3
• Molecular Weight: 522.34 g/mol
• Exact Mass: 522.21
• IUPAC Name: [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid
• SMILES: Cc1ccc(C[C@H](NC(=O)NCCc2cccc(C=C(C#N)c3ccc(C(F)(F)F)cn3)c2)B(O)O)cc1
• InChI: InChI=1S/C27H26BF3N4O3/c1-18-5-7-20(8-6-18)15-25(28(37)38)35-26(36)33-12-11-19-3-2-4-21(13-19)14-22(16-32)24-10-9-23(17-34-24)27(29,30)31/h2-10,13-14,17,25,37-38H,11-12,15H2,1H3,(H2,33,35,36)/t25-/m0/s1
• InChIKey: KVGRLLAJSVGJEP-VWLOTQADSA-N
• XLogP: 3.94
• TPSA: 118.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.34
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid?

The IUPAC name of [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid (CID 150877311) is [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethylcarbamoylamino]-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]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid?

The canonical SMILES for [(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid is Cc1ccc(C[C@H](NC(=O)NCCc2cccc(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]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid?

The InChIKey is KVGRLLAJSVGJEP-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26BF3N4O3/c1-18-5-7-20(8-6-18)15-25(28(37)38)35-26(36)33-12-11-19-3-2-4-21(13-19)14-22(16-32)24-10-9-23(17-34-24)27(29,30)31/h2-10,13-14,17,25,37-38H,11-12,15H2,1H3,(H2,33,35,36)/t25-/m0/s1.

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

[(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid has a molecular weight of 522.34 g/mol, XLogP of 3.94, 9 rotatable bonds, 4 hydrogen bond donors, and 5 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]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid is sourced from PubChem (CID 150877311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).