[3-(4-chloro-3-fluorophenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid

C18H21BClFN4O6 — CID 174050911

IUPAC[3-(4-chloro-3-fluorophenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid
SMILESCOCC(NC(=O)c1cnccn1)C(=O)NC(CCOc1ccc(Cl)c(F)c1)B(O)O
InChIInChI=1S/C18H21BClFN4O6/c1-30-10-15(24-17(26)14-9-22-5-6-23-14)18(27)25-16(19(28)29)4-7-31-11-2-3-12(20)13(21)8-11/h2-3,5-6,8-9,15-16,28-29H,4,7,10H2,1H3,(H,24,26)(H,25,27)
InChIKeyADHFRIDYOXVIBO-UHFFFAOYSA-N
MW454.65 g/mol
LogP-0.02
Rot. Bonds11

About [3-(4-chloro-3-fluorophenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid

[3-(4-chloro-3-fluorophenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid (PubChem CID 174050911) has the molecular formula C18H21BClFN4O6 and a molecular weight of 454.65 g/mol. Its IUPAC name is [3-(4-chloro-3-fluorophenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid.

Molecular Properties

Compound Name[3-(4-chloro-3-fluorophenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid
PubChem CID174050911
Molecular FormulaC18H21BClFN4O6
Molecular Weight454.65 g/mol
Exact Mass454.12
IUPAC Name[3-(4-chloro-3-fluorophenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid
SMILESCOCC(NC(=O)c1cnccn1)C(=O)NC(CCOc1ccc(Cl)c(F)c1)B(O)O
InChIInChI=1S/C18H21BClFN4O6/c1-30-10-15(24-17(26)14-9-22-5-6-23-14)18(27)25-16(19(28)29)4-7-31-11-2-3-12(20)13(21)8-11/h2-3,5-6,8-9,15-16,28-29H,4,7,10H2,1H3,(H,24,26)(H,25,27)
InChIKeyADHFRIDYOXVIBO-UHFFFAOYSA-N
XLogP-0.02
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.65
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-chloro-2-methylphenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid
CID 174051411
[4-(4-fluorophenyl)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 174051569
[1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
CID 174051799
1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethylboronic acid
CID 168920116
[(1R)-1-[[(2R)-3-methoxy-2-[[2-(trifluoromethyl)pyrimidine-4-carbonyl]amino]propanoyl]amino]-3-phenoxypropyl]boronic acid
CID 168920220
5-[2-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]phenyl]pentan-2-ylboronic acid
CID 174051925
[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
CID 123996973
N-[(1R)-1-(4-ethoxyphenyl)-2-methoxyethyl]pyrazine-2-carboxamide
CID 124854277
[(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-chloro-2-fluoro-4-(3-methoxypropoxy)benzene
CID 82727335
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

Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-3-fluorophenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid?
The IUPAC name of [3-(4-chloro-3-fluorophenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid (CID 174050911) is [3-(4-chloro-3-fluorophenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid.
What is the SMILES notation for [3-(4-chloro-3-fluorophenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid?
The canonical SMILES for [3-(4-chloro-3-fluorophenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid is COCC(NC(=O)c1cnccn1)C(=O)NC(CCOc1ccc(Cl)c(F)c1)B(O)O.
What is the InChIKey of [3-(4-chloro-3-fluorophenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid?
The InChIKey is ADHFRIDYOXVIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BClFN4O6/c1-30-10-15(24-17(26)14-9-22-5-6-23-14)18(27)25-16(19(28)29)4-7-31-11-2-3-12(20)13(21)8-11/h2-3,5-6,8-9,15-16,28-29H,4,7,10H2,1H3,(H,24,26)(H,25,27).
What are the key properties of [3-(4-chloro-3-fluorophenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid?
[3-(4-chloro-3-fluorophenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid has a molecular weight of 454.65 g/mol, XLogP of -0.02, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-3-fluorophenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid is sourced from PubChem (CID 174050911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).