[2-(4-fluorophenyl)-1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]ethyl]boronic acid

C24H25BFN3O5 — CID 75306415

IUPAC[2-(4-fluorophenyl)-1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]ethyl]boronic acid
SMILESCOc1cccc(C(CC(=O)NC(Cc2ccc(F)cc2)B(O)O)NC(=O)c2cccnc2)c1
InChIInChI=1S/C24H25BFN3O5/c1-34-20-6-2-4-17(13-20)21(28-24(31)18-5-3-11-27-15-18)14-23(30)29-22(25(32)33)12-16-7-9-19(26)10-8-16/h2-11,13,15,21-22,32-33H,12,14H2,1H3,(H,28,31)(H,29,30)
InChIKeyCPAMGJSAJBFQNB-UHFFFAOYSA-N
MW465.29 g/mol
LogP1.83
Rot. Bonds10

About [2-(4-fluorophenyl)-1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]ethyl]boronic acid

[2-(4-fluorophenyl)-1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]ethyl]boronic acid (PubChem CID 75306415) has the molecular formula C24H25BFN3O5 and a molecular weight of 465.29 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]ethyl]boronic acid
PubChem CID75306415
Molecular FormulaC24H25BFN3O5
Molecular Weight465.29 g/mol
Exact Mass465.19
IUPAC Name[2-(4-fluorophenyl)-1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]ethyl]boronic acid
SMILESCOc1cccc(C(CC(=O)NC(Cc2ccc(F)cc2)B(O)O)NC(=O)c2cccnc2)c1
InChIInChI=1S/C24H25BFN3O5/c1-34-20-6-2-4-17(13-20)21(28-24(31)18-5-3-11-27-15-18)14-23(30)29-22(25(32)33)12-16-7-9-19(26)10-8-16/h2-11,13,15,21-22,32-33H,12,14H2,1H3,(H,28,31)(H,29,30)
InChIKeyCPAMGJSAJBFQNB-UHFFFAOYSA-N
XLogP1.83
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]-2-phenylethyl]boronic acid
CID 75307528
[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-3-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid
CID 52947535
[1-[[3-benzamido-3-(3-chlorophenyl)propanoyl]amino]-2-(4-methylphenyl)ethyl]boronic acid
CID 75307452
[1-[[3-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 75307019
3-(4-fluorophenyl)-3-[[3-(methoxycarbonylamino)-3-(3-methoxyphenyl)propanoyl]amino]propanoic acid
CID 58143451
methyl 3-[[3-[(4-fluorophenyl)methoxy]benzoyl]amino]-3-phenylpropanoate
CID 46657420
2-(4-fluorophenyl)-1-(3-methoxyphenyl)-N-methylethanamine
CID 60799315
[(1R)-1-[[3-(3-methoxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid
CID 53317750
1-(3-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
CID 43321352
N-[3-(1,3-benzothiazol-2-ylamino)-1-(3-methoxyphenyl)-3-oxopropyl]benzamide
CID 4289742
methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate
CID 67326276
N-[2-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]pyridine-3-carboxamide
CID 108925379

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]ethyl]boronic acid?
The IUPAC name of [2-(4-fluorophenyl)-1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]ethyl]boronic acid (CID 75306415) is [2-(4-fluorophenyl)-1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]ethyl]boronic acid.
What is the SMILES notation for [2-(4-fluorophenyl)-1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]ethyl]boronic acid?
The canonical SMILES for [2-(4-fluorophenyl)-1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]ethyl]boronic acid is COc1cccc(C(CC(=O)NC(Cc2ccc(F)cc2)B(O)O)NC(=O)c2cccnc2)c1.
What is the InChIKey of [2-(4-fluorophenyl)-1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]ethyl]boronic acid?
The InChIKey is CPAMGJSAJBFQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BFN3O5/c1-34-20-6-2-4-17(13-20)21(28-24(31)18-5-3-11-27-15-18)14-23(30)29-22(25(32)33)12-16-7-9-19(26)10-8-16/h2-11,13,15,21-22,32-33H,12,14H2,1H3,(H,28,31)(H,29,30).
What are the key properties of [2-(4-fluorophenyl)-1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]ethyl]boronic acid?
[2-(4-fluorophenyl)-1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]ethyl]boronic acid has a molecular weight of 465.29 g/mol, XLogP of 1.83, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]ethyl]boronic acid is sourced from PubChem (CID 75306415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).