[4-(4-fluorophenyl)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid

C19H24BFN4O5 — CID 174051569

IUPAC[4-(4-fluorophenyl)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
SMILESCOCC(NC(=O)c1cnccn1)C(=O)NC(CCCc1ccc(F)cc1)B(O)O
InChIInChI=1S/C19H24BFN4O5/c1-30-12-16(24-18(26)15-11-22-9-10-23-15)19(27)25-17(20(28)29)4-2-3-13-5-7-14(21)8-6-13/h5-11,16-17,28-29H,2-4,12H2,1H3,(H,24,26)(H,25,27)
InChIKeyXUNZVQFSIIIWJF-UHFFFAOYSA-N
MW418.23 g/mol
LogP-0.12
Rot. Bonds11

About [4-(4-fluorophenyl)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid

[4-(4-fluorophenyl)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid (PubChem CID 174051569) has the molecular formula C19H24BFN4O5 and a molecular weight of 418.23 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
PubChem CID174051569
Molecular FormulaC19H24BFN4O5
Molecular Weight418.23 g/mol
Exact Mass418.18
IUPAC Name[4-(4-fluorophenyl)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
SMILESCOCC(NC(=O)c1cnccn1)C(=O)NC(CCCc1ccc(F)cc1)B(O)O
InChIInChI=1S/C19H24BFN4O5/c1-30-12-16(24-18(26)15-11-22-9-10-23-15)19(27)25-17(20(28)29)4-2-3-13-5-7-14(21)8-6-13/h5-11,16-17,28-29H,2-4,12H2,1H3,(H,24,26)(H,25,27)
InChIKeyXUNZVQFSIIIWJF-UHFFFAOYSA-N
XLogP-0.12
TPSA133.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.23
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
CID 174051799
N-[1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazine-2-carboxamide
CID 174051539
[(1R)-4-(4-hydroxyphenyl)-1-[[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 174051867
[(1R)-1-[[(2S)-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
CID 168919656
1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethylboronic acid
CID 168920116
[3-(4-chloro-3-fluorophenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid
CID 174050911
N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide
CID 174059720
[(1R)-1-[[3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
CID 168920322
N-[3-methoxy-1-[[(1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]pyrazine-2-carboxamide
CID 174051279
5-[2-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]phenyl]pentan-2-ylboronic acid
CID 174051925
[3-(4-chloro-2-methylphenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid
CID 174051411
[1-[[4-oxo-4-(4-propanoylpiperazin-1-yl)-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid
CID 174052023

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The IUPAC name of [4-(4-fluorophenyl)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid (CID 174051569) is [4-(4-fluorophenyl)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [4-(4-fluorophenyl)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The canonical SMILES for [4-(4-fluorophenyl)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid is COCC(NC(=O)c1cnccn1)C(=O)NC(CCCc1ccc(F)cc1)B(O)O.
What is the InChIKey of [4-(4-fluorophenyl)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The InChIKey is XUNZVQFSIIIWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BFN4O5/c1-30-12-16(24-18(26)15-11-22-9-10-23-15)19(27)25-17(20(28)29)4-2-3-13-5-7-14(21)8-6-13/h5-11,16-17,28-29H,2-4,12H2,1H3,(H,24,26)(H,25,27).
What are the key properties of [4-(4-fluorophenyl)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
[4-(4-fluorophenyl)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid has a molecular weight of 418.23 g/mol, XLogP of -0.12, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 174051569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).