5-[(6-bromo-2-pyridinyl)oxymethyl]-N-[(1S)-1-cyanoethyl]pyridine-2-carboxamide

C15H13BrN4O2 — CID 166088644

IUPAC5-[(6-bromo-2-pyridinyl)oxymethyl]-N-[(1S)-1-cyanoethyl]pyridine-2-carboxamide
SMILESC[C@@H](C#N)NC(=O)c1ccc(COc2cccc(Br)n2)cn1
InChIInChI=1S/C15H13BrN4O2/c1-10(7-17)19-15(21)12-6-5-11(8-18-12)9-22-14-4-2-3-13(16)20-14/h2-6,8,10H,9H2,1H3,(H,19,21)/t10-/m0/s1
InChIKeyPQMOAGPMCKOWPL-JTQLQIEISA-N
MW361.20 g/mol
LogP2.46
Rot. Bonds5

About 5-[(6-bromo-2-pyridinyl)oxymethyl]-N-[(1S)-1-cyanoethyl]pyridine-2-carboxamide

5-[(6-bromo-2-pyridinyl)oxymethyl]-N-[(1S)-1-cyanoethyl]pyridine-2-carboxamide (PubChem CID 166088644) has the molecular formula C15H13BrN4O2 and a molecular weight of 361.20 g/mol. Its IUPAC name is 5-[(6-bromo-2-pyridinyl)oxymethyl]-N-[(1S)-1-cyanoethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(6-bromo-2-pyridinyl)oxymethyl]-N-[(1S)-1-cyanoethyl]pyridine-2-carboxamide
PubChem CID166088644
Molecular FormulaC15H13BrN4O2
Molecular Weight361.20 g/mol
Exact Mass360.02
IUPAC Name5-[(6-bromo-2-pyridinyl)oxymethyl]-N-[(1S)-1-cyanoethyl]pyridine-2-carboxamide
SMILESC[C@@H](C#N)NC(=O)c1ccc(COc2cccc(Br)n2)cn1
InChIInChI=1S/C15H13BrN4O2/c1-10(7-17)19-15(21)12-6-5-11(8-18-12)9-22-14-4-2-3-13(16)20-14/h2-6,8,10H,9H2,1H3,(H,19,21)/t10-/m0/s1
InChIKeyPQMOAGPMCKOWPL-JTQLQIEISA-N
XLogP2.46
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-2-pyridinyl)oxymethyl]-N-[(1S)-1-cyanoethyl]pyridine-2-carboxamide?
The IUPAC name of 5-[(6-bromo-2-pyridinyl)oxymethyl]-N-[(1S)-1-cyanoethyl]pyridine-2-carboxamide (CID 166088644) is 5-[(6-bromo-2-pyridinyl)oxymethyl]-N-[(1S)-1-cyanoethyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[(6-bromo-2-pyridinyl)oxymethyl]-N-[(1S)-1-cyanoethyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[(6-bromo-2-pyridinyl)oxymethyl]-N-[(1S)-1-cyanoethyl]pyridine-2-carboxamide is C[C@@H](C#N)NC(=O)c1ccc(COc2cccc(Br)n2)cn1.
What is the InChIKey of 5-[(6-bromo-2-pyridinyl)oxymethyl]-N-[(1S)-1-cyanoethyl]pyridine-2-carboxamide?
The InChIKey is PQMOAGPMCKOWPL-JTQLQIEISA-N. The full InChI is InChI=1S/C15H13BrN4O2/c1-10(7-17)19-15(21)12-6-5-11(8-18-12)9-22-14-4-2-3-13(16)20-14/h2-6,8,10H,9H2,1H3,(H,19,21)/t10-/m0/s1.
What are the key properties of 5-[(6-bromo-2-pyridinyl)oxymethyl]-N-[(1S)-1-cyanoethyl]pyridine-2-carboxamide?
5-[(6-bromo-2-pyridinyl)oxymethyl]-N-[(1S)-1-cyanoethyl]pyridine-2-carboxamide has a molecular weight of 361.20 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-2-pyridinyl)oxymethyl]-N-[(1S)-1-cyanoethyl]pyridine-2-carboxamide is sourced from PubChem (CID 166088644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).