[1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid

C25H23BFN3O4 — CID 174105983

IUPAC[1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid
SMILESN#CC(=Cc1cccc(OCCC(=O)NC(Cc2ccccc2)B(O)O)c1F)c1ccccn1
InChIInChI=1S/C25H23BFN3O4/c27-25-19(16-20(17-28)21-10-4-5-13-29-21)9-6-11-22(25)34-14-12-24(31)30-23(26(32)33)15-18-7-2-1-3-8-18/h1-11,13,16,23,32-33H,12,14-15H2,(H,30,31)
InChIKeyIFUMDQRVZYRPAN-UHFFFAOYSA-N
MW459.29 g/mol
LogP2.79
Rot. Bonds10

About [1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid

[1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid (PubChem CID 174105983) has the molecular formula C25H23BFN3O4 and a molecular weight of 459.29 g/mol. Its IUPAC name is [1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid
PubChem CID174105983
Molecular FormulaC25H23BFN3O4
Molecular Weight459.29 g/mol
Exact Mass459.18
IUPAC Name[1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid
SMILESN#CC(=Cc1cccc(OCCC(=O)NC(Cc2ccccc2)B(O)O)c1F)c1ccccn1
InChIInChI=1S/C25H23BFN3O4/c27-25-19(16-20(17-28)21-10-4-5-13-29-21)9-6-11-22(25)34-14-12-24(31)30-23(26(32)33)15-18-7-2-1-3-8-18/h1-11,13,16,23,32-33H,12,14-15H2,(H,30,31)
InChIKeyIFUMDQRVZYRPAN-UHFFFAOYSA-N
XLogP2.79
TPSA115.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.29
LogP ≤ 52.79
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'}

Analyze [1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid with MolForge

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Launch Full Analysis

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
[1-[3-[3-(2-cyano-2-pyrazin-2-ylethenyl)phenyl]propanoylamino]-2-phenylethyl]boronic acid
CID 175503896
[(1R)-1-[2-[3-[(Z)-2-cyano-2-pyridin-2-ylethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 174135820
[1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutan-2-yl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 142595821
[(1R)-1-[3-[5-[3-cyano-4-(dimethylamino)-4-oxobutyl]-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 147589383
[(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid
CID 174135595
3-naphthalen-1-yl-2-pyridin-2-ylprop-2-enenitrile
CID 2826034
[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
[1-[3-[3-[2-cyano-3-[4-(oxetan-3-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 174106148
[2-phenyl-1-[[2-(pyrazine-2-carbonylamino)acetyl]amino]ethyl]boronic acid
CID 142596570
[(1R)-1-[2-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 151009689

Frequently Asked Questions

What is the IUPAC name of [1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid?
The IUPAC name of [1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid (CID 174105983) is [1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid?
The canonical SMILES for [1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid is N#CC(=Cc1cccc(OCCC(=O)NC(Cc2ccccc2)B(O)O)c1F)c1ccccn1.
What is the InChIKey of [1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid?
The InChIKey is IFUMDQRVZYRPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BFN3O4/c27-25-19(16-20(17-28)21-10-4-5-13-29-21)9-6-11-22(25)34-14-12-24(31)30-23(26(32)33)15-18-7-2-1-3-8-18/h1-11,13,16,23,32-33H,12,14-15H2,(H,30,31).
What are the key properties of [1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid?
[1-[3-[3-(2-cyano-2-pyridin-2-ylethenyl)-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid has a molecular weight of 459.29 g/mol, XLogP of 2.79, 10 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-pyridin-2-ylethenyl)-2-fluorophenoxy]propanoylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 174105983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).