[1-[[3-cyclopropyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid

C21H30BF3N4O4 — CID 146770304

IUPAC[1-[[3-cyclopropyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)CC(NC(=O)C(CC1CC1)NC(=O)C1CCN1c1ccc(C(F)(F)F)cn1)B(O)O
InChIInChI=1S/C21H30BF3N4O4/c1-12(2)9-17(22(32)33)28-19(30)15(10-13-3-4-13)27-20(31)16-7-8-29(16)18-6-5-14(11-26-18)21(23,24)25/h5-6,11-13,15-17,32-33H,3-4,7-10H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyRRMXDOGVKYZHGK-UHFFFAOYSA-N
MW470.30 g/mol
LogP1.51
Rot. Bonds10

About [1-[[3-cyclopropyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid

[1-[[3-cyclopropyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 146770304) has the molecular formula C21H30BF3N4O4 and a molecular weight of 470.30 g/mol. Its IUPAC name is [1-[[3-cyclopropyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[1-[[3-cyclopropyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID146770304
Molecular FormulaC21H30BF3N4O4
Molecular Weight470.30 g/mol
Exact Mass470.23
IUPAC Name[1-[[3-cyclopropyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)CC(NC(=O)C(CC1CC1)NC(=O)C1CCN1c1ccc(C(F)(F)F)cn1)B(O)O
InChIInChI=1S/C21H30BF3N4O4/c1-12(2)9-17(22(32)33)28-19(30)15(10-13-3-4-13)27-20(31)16-7-8-29(16)18-6-5-14(11-26-18)21(23,24)25/h5-6,11-13,15-17,32-33H,3-4,7-10H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyRRMXDOGVKYZHGK-UHFFFAOYSA-N
XLogP1.51
TPSA114.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.30
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[[3-cyclopropyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid with MolForge

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Related Compounds

[3-methyl-1-[[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]acetyl]amino]butyl]boronic acid
CID 149078609
[(1S)-1-[[(2S)-2-[[(2S)-1-(3-chlorophenyl)azetidine-2-carbonyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 149363920
[1-[[2-(cyclopropylmethyl)-4-[1-(5-methyl-2-pyridinyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 161455494
[(1S)-2-cyclobutyl-1-[[(2S)-3-cyclopropyl-2-[[(2S)-1-(4-fluorophenyl)azetidine-2-carbonyl]amino]propanoyl]amino]ethyl]boronic acid
CID 152931316
(2S)-N-(2-amino-2-oxoethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carboxamide
CID 163783010
[(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
[1-[[2-(cyclopropylmethyl)-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]azetidin-2-yl]butanoyl]amino]-3-methylbutyl]boronic acid
CID 161455493
[(1S)-1-[[(2R)-2-(cyclopropylmethyl)-4-[(2S)-1-(3,4-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 162109734
(2S)-N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]-1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carboxamide
CID 147774261
N-(5-methylhexan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 43031278
N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 9227761

Frequently Asked Questions

What is the IUPAC name of [1-[[3-cyclopropyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [1-[[3-cyclopropyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid (CID 146770304) is [1-[[3-cyclopropyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [1-[[3-cyclopropyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [1-[[3-cyclopropyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid is CC(C)CC(NC(=O)C(CC1CC1)NC(=O)C1CCN1c1ccc(C(F)(F)F)cn1)B(O)O.
What is the InChIKey of [1-[[3-cyclopropyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is RRMXDOGVKYZHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BF3N4O4/c1-12(2)9-17(22(32)33)28-19(30)15(10-13-3-4-13)27-20(31)16-7-8-29(16)18-6-5-14(11-26-18)21(23,24)25/h5-6,11-13,15-17,32-33H,3-4,7-10H2,1-2H3,(H,27,31)(H,28,30).
What are the key properties of [1-[[3-cyclopropyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid?
[1-[[3-cyclopropyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 470.30 g/mol, XLogP of 1.51, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-cyclopropyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 146770304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).