N-[(5-bromo-2-pyridinyl)methyl]-2-methylpropanamide;[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]boronic acid

C20H28BBrN4O4 — CID 159343396

IUPACN-[(5-bromo-2-pyridinyl)methyl]-2-methylpropanamide;[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]boronic acid
SMILESCC(C)C(=O)NCc1ccc(B(O)O)cn1.CC(C)C(=O)NCc1ccc(Br)cn1
InChIInChI=1S/C10H15BN2O3.C10H13BrN2O/c1-7(2)10(14)13-6-9-4-3-8(5-12-9)11(15)16;1-7(2)10(14)13-6-9-4-3-8(11)5-12-9/h3-5,7,15-16H,6H2,1-2H3,(H,13,14);3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyLGKKSTSYNNRNKC-UHFFFAOYSA-N
MW479.18 g/mol
LogP1.15
Rot. Bonds7

About N-[(5-bromo-2-pyridinyl)methyl]-2-methylpropanamide;[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]boronic acid

N-[(5-bromo-2-pyridinyl)methyl]-2-methylpropanamide;[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]boronic acid (PubChem CID 159343396) has the molecular formula C20H28BBrN4O4 and a molecular weight of 479.18 g/mol. Its IUPAC name is N-[(5-bromo-2-pyridinyl)methyl]-2-methylpropanamide;[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound NameN-[(5-bromo-2-pyridinyl)methyl]-2-methylpropanamide;[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]boronic acid
PubChem CID159343396
Molecular FormulaC20H28BBrN4O4
Molecular Weight479.18 g/mol
Exact Mass478.14
IUPAC NameN-[(5-bromo-2-pyridinyl)methyl]-2-methylpropanamide;[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]boronic acid
SMILESCC(C)C(=O)NCc1ccc(B(O)O)cn1.CC(C)C(=O)NCc1ccc(Br)cn1
InChIInChI=1S/C10H15BN2O3.C10H13BrN2O/c1-7(2)10(14)13-6-9-4-3-8(5-12-9)11(15)16;1-7(2)10(14)13-6-9-4-3-8(11)5-12-9/h3-5,7,15-16H,6H2,1-2H3,(H,13,14);3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyLGKKSTSYNNRNKC-UHFFFAOYSA-N
XLogP1.15
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.18
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-pyridinyl)methyl]-2-methylpropanamide;[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]boronic acid?
The IUPAC name of N-[(5-bromo-2-pyridinyl)methyl]-2-methylpropanamide;[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]boronic acid (CID 159343396) is N-[(5-bromo-2-pyridinyl)methyl]-2-methylpropanamide;[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]boronic acid.
What is the SMILES notation for N-[(5-bromo-2-pyridinyl)methyl]-2-methylpropanamide;[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]boronic acid?
The canonical SMILES for N-[(5-bromo-2-pyridinyl)methyl]-2-methylpropanamide;[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]boronic acid is CC(C)C(=O)NCc1ccc(B(O)O)cn1.CC(C)C(=O)NCc1ccc(Br)cn1.
What is the InChIKey of N-[(5-bromo-2-pyridinyl)methyl]-2-methylpropanamide;[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]boronic acid?
The InChIKey is LGKKSTSYNNRNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BN2O3.C10H13BrN2O/c1-7(2)10(14)13-6-9-4-3-8(5-12-9)11(15)16;1-7(2)10(14)13-6-9-4-3-8(11)5-12-9/h3-5,7,15-16H,6H2,1-2H3,(H,13,14);3-5,7H,6H2,1-2H3,(H,13,14).
What are the key properties of N-[(5-bromo-2-pyridinyl)methyl]-2-methylpropanamide;[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]boronic acid?
N-[(5-bromo-2-pyridinyl)methyl]-2-methylpropanamide;[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]boronic acid has a molecular weight of 479.18 g/mol, XLogP of 1.15, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-pyridinyl)methyl]-2-methylpropanamide;[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 159343396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).