[3-methyl-1-[[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]acetyl]amino]butyl]boronic acid

C17H24BF3N4O4 — CID 149078609

IUPAC[3-methyl-1-[[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]acetyl]amino]butyl]boronic acid
SMILESCC(C)CC(NC(=O)CNC(=O)C1CCN1c1ccc(C(F)(F)F)cn1)B(O)O
InChIInChI=1S/C17H24BF3N4O4/c1-10(2)7-13(18(28)29)24-15(26)9-23-16(27)12-5-6-25(12)14-4-3-11(8-22-14)17(19,20)21/h3-4,8,10,12-13,28-29H,5-7,9H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyQPRKUPHBJFVJJL-UHFFFAOYSA-N
MW416.21 g/mol
LogP0.34
Rot. Bonds8

About [3-methyl-1-[[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]acetyl]amino]butyl]boronic acid

[3-methyl-1-[[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]acetyl]amino]butyl]boronic acid (PubChem CID 149078609) has the molecular formula C17H24BF3N4O4 and a molecular weight of 416.21 g/mol. Its IUPAC name is [3-methyl-1-[[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]acetyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[3-methyl-1-[[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]acetyl]amino]butyl]boronic acid
PubChem CID149078609
Molecular FormulaC17H24BF3N4O4
Molecular Weight416.21 g/mol
Exact Mass416.18
IUPAC Name[3-methyl-1-[[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]acetyl]amino]butyl]boronic acid
SMILESCC(C)CC(NC(=O)CNC(=O)C1CCN1c1ccc(C(F)(F)F)cn1)B(O)O
InChIInChI=1S/C17H24BF3N4O4/c1-10(2)7-13(18(28)29)24-15(26)9-23-16(27)12-5-6-25(12)14-4-3-11(8-22-14)17(19,20)21/h3-4,8,10,12-13,28-29H,5-7,9H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyQPRKUPHBJFVJJL-UHFFFAOYSA-N
XLogP0.34
TPSA114.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.21
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-methyl-1-[[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]acetyl]amino]butyl]boronic acid with MolForge

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Related Compounds

[1-[[3-cyclopropyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid
CID 146770304
[(1R)-1-[[2-[[(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 152789803
[(1S)-1-[[2-[[(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 152789804
(2S)-N-(2-amino-2-oxoethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carboxamide
CID 163783010
[(1S)-1-[[2-[[(2S)-1-(4-cyano-2-fluorophenyl)azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 153016293
N-(5-methylhexan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 43031278
N-(furan-2-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
CID 86930900
[1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 160802670
(2S)-N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]-1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carboxamide
CID 147774261
N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 9227761
N-[2-(2-methoxyethylamino)-2-oxoethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 24596265
N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide
CID 37096307

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]acetyl]amino]butyl]boronic acid?
The IUPAC name of [3-methyl-1-[[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]acetyl]amino]butyl]boronic acid (CID 149078609) is [3-methyl-1-[[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]acetyl]amino]butyl]boronic acid.
What is the SMILES notation for [3-methyl-1-[[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]acetyl]amino]butyl]boronic acid?
The canonical SMILES for [3-methyl-1-[[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]acetyl]amino]butyl]boronic acid is CC(C)CC(NC(=O)CNC(=O)C1CCN1c1ccc(C(F)(F)F)cn1)B(O)O.
What is the InChIKey of [3-methyl-1-[[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]acetyl]amino]butyl]boronic acid?
The InChIKey is QPRKUPHBJFVJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BF3N4O4/c1-10(2)7-13(18(28)29)24-15(26)9-23-16(27)12-5-6-25(12)14-4-3-11(8-22-14)17(19,20)21/h3-4,8,10,12-13,28-29H,5-7,9H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of [3-methyl-1-[[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]acetyl]amino]butyl]boronic acid?
[3-methyl-1-[[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]acetyl]amino]butyl]boronic acid has a molecular weight of 416.21 g/mol, XLogP of 0.34, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]acetyl]amino]butyl]boronic acid is sourced from PubChem (CID 149078609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).