[1-[3-[3-(2-cyano-2-pyrazin-2-ylethenyl)phenyl]propanoylamino]-2-phenylethyl]boronic acid

C24H23BN4O3 — CID 175503896

IUPAC[1-[3-[3-(2-cyano-2-pyrazin-2-ylethenyl)phenyl]propanoylamino]-2-phenylethyl]boronic acid
SMILESN#CC(=Cc1cccc(CCC(=O)NC(Cc2ccccc2)B(O)O)c1)c1cnccn1
InChIInChI=1S/C24H23BN4O3/c26-16-21(22-17-27-11-12-28-22)14-20-8-4-7-19(13-20)9-10-24(30)29-23(25(31)32)15-18-5-2-1-3-6-18/h1-8,11-14,17,23,31-32H,9-10,15H2,(H,29,30)
InChIKeyPQQIWLRWOQFLDP-UHFFFAOYSA-N
MW426.29 g/mol
LogP2.21
Rot. Bonds9

About [1-[3-[3-(2-cyano-2-pyrazin-2-ylethenyl)phenyl]propanoylamino]-2-phenylethyl]boronic acid

[1-[3-[3-(2-cyano-2-pyrazin-2-ylethenyl)phenyl]propanoylamino]-2-phenylethyl]boronic acid (PubChem CID 175503896) has the molecular formula C24H23BN4O3 and a molecular weight of 426.29 g/mol. Its IUPAC name is [1-[3-[3-(2-cyano-2-pyrazin-2-ylethenyl)phenyl]propanoylamino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[1-[3-[3-(2-cyano-2-pyrazin-2-ylethenyl)phenyl]propanoylamino]-2-phenylethyl]boronic acid
PubChem CID175503896
Molecular FormulaC24H23BN4O3
Molecular Weight426.29 g/mol
Exact Mass426.19
IUPAC Name[1-[3-[3-(2-cyano-2-pyrazin-2-ylethenyl)phenyl]propanoylamino]-2-phenylethyl]boronic acid
SMILESN#CC(=Cc1cccc(CCC(=O)NC(Cc2ccccc2)B(O)O)c1)c1cnccn1
InChIInChI=1S/C24H23BN4O3/c26-16-21(22-17-27-11-12-28-22)14-20-8-4-7-19(13-20)9-10-24(30)29-23(25(31)32)15-18-5-2-1-3-6-18/h1-8,11-14,17,23,31-32H,9-10,15H2,(H,29,30)
InChIKeyPQQIWLRWOQFLDP-UHFFFAOYSA-N
XLogP2.21
TPSA119.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)phenyl]propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 175503907
[1-[3-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 174106214
[(1R)-1-[2-[3-[(Z)-2-cyano-2-pyridin-2-ylethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 174135820
[2-phenyl-1-[[2-(pyrazine-2-carbonylamino)acetyl]amino]ethyl]boronic acid
CID 142596570
[1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 174105983
[(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethylcarbamoylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 150877311
[(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 151009689
(E)-3-[3-(2-hydroxyethyl)phenyl]-2-pyridin-2-ylprop-2-enenitrile
CID 155123442
[1-[3-[3-[2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 174106029
[(1R)-1-[3-[3-[4-(tert-butylamino)-3-cyano-4-oxobutyl]phenyl]propanoylamino]-2-phenylethyl]boronic acid
CID 174135602
[(1R)-1-[4-[3-[2-cyano-2-(1,2,4-triazol-1-yl)ethyl]phenyl]butanoylamino]-2-phenylethyl]boronic acid
CID 174135679
[1-[3-[3-[2-cyano-3-[(1-methoxy-2-methylpropan-2-yl)amino]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 174106232

Frequently Asked Questions

What is the IUPAC name of [1-[3-[3-(2-cyano-2-pyrazin-2-ylethenyl)phenyl]propanoylamino]-2-phenylethyl]boronic acid?
The IUPAC name of [1-[3-[3-(2-cyano-2-pyrazin-2-ylethenyl)phenyl]propanoylamino]-2-phenylethyl]boronic acid (CID 175503896) is [1-[3-[3-(2-cyano-2-pyrazin-2-ylethenyl)phenyl]propanoylamino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [1-[3-[3-(2-cyano-2-pyrazin-2-ylethenyl)phenyl]propanoylamino]-2-phenylethyl]boronic acid?
The canonical SMILES for [1-[3-[3-(2-cyano-2-pyrazin-2-ylethenyl)phenyl]propanoylamino]-2-phenylethyl]boronic acid is N#CC(=Cc1cccc(CCC(=O)NC(Cc2ccccc2)B(O)O)c1)c1cnccn1.
What is the InChIKey of [1-[3-[3-(2-cyano-2-pyrazin-2-ylethenyl)phenyl]propanoylamino]-2-phenylethyl]boronic acid?
The InChIKey is PQQIWLRWOQFLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BN4O3/c26-16-21(22-17-27-11-12-28-22)14-20-8-4-7-19(13-20)9-10-24(30)29-23(25(31)32)15-18-5-2-1-3-6-18/h1-8,11-14,17,23,31-32H,9-10,15H2,(H,29,30).
What are the key properties of [1-[3-[3-(2-cyano-2-pyrazin-2-ylethenyl)phenyl]propanoylamino]-2-phenylethyl]boronic acid?
[1-[3-[3-(2-cyano-2-pyrazin-2-ylethenyl)phenyl]propanoylamino]-2-phenylethyl]boronic acid has a molecular weight of 426.29 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[3-(2-cyano-2-pyrazin-2-ylethenyl)phenyl]propanoylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 175503896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).