3-(6-bromo-2-pyridinyl)-N-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide

C17H14BrN3O2 — CID 123948353

IUPAC3-(6-bromo-2-pyridinyl)-N-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide
SMILESN#CN(C(=O)C=Cc1cccc(Br)n1)[C@@H](CO)c1ccccc1
InChIInChI=1S/C17H14BrN3O2/c18-16-8-4-7-14(20-16)9-10-17(23)21(12-19)15(11-22)13-5-2-1-3-6-13/h1-10,15,22H,11H2/t15-/m0/s1
InChIKeyJZWNMOHLXRABBU-HNNXBMFYSA-N
MW372.22 g/mol
LogP2.90
Rot. Bonds5

About 3-(6-bromo-2-pyridinyl)-N-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide

3-(6-bromo-2-pyridinyl)-N-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide (PubChem CID 123948353) has the molecular formula C17H14BrN3O2 and a molecular weight of 372.22 g/mol. Its IUPAC name is 3-(6-bromo-2-pyridinyl)-N-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(6-bromo-2-pyridinyl)-N-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide
PubChem CID123948353
Molecular FormulaC17H14BrN3O2
Molecular Weight372.22 g/mol
Exact Mass371.03
IUPAC Name3-(6-bromo-2-pyridinyl)-N-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide
SMILESN#CN(C(=O)C=Cc1cccc(Br)n1)[C@@H](CO)c1ccccc1
InChIInChI=1S/C17H14BrN3O2/c18-16-8-4-7-14(20-16)9-10-17(23)21(12-19)15(11-22)13-5-2-1-3-6-13/h1-10,15,22H,11H2/t15-/m0/s1
InChIKeyJZWNMOHLXRABBU-HNNXBMFYSA-N
XLogP2.90
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(6-bromo-2-pyridinyl)-N-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-(6-bromo-2-pyridinyl)-N-methoxy-N-methylprop-2-enamide
CID 118432044
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane
CID 160654780
methyl (E)-3-(6-bromo-2-pyridinyl)prop-2-enoate
CID 66524534
[cyclopropyl(phenyl)methyl] 3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoate
CID 123618976
methyl (4S)-4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-4-phenylbutanoate
CID 89014726
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(S)-cyclopentyl(phenyl)methyl]prop-2-enamide;sulfane
CID 157496918
[2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 4-benzoylbenzoate
CID 59578749
(E)-3-(6-bromo-2-pyridinyl)prop-2-enal
CID 58201316
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-phenylcyclobutyl)prop-2-enamide
CID 118559683
3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide
CID 90986007
5-(6-bromo-2-pyridinyl)penta-2,4-dienal
CID 54391429
2-(6-bromo-2-pyridinyl)-2-cyanoacetic acid
CID 170903151

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2-pyridinyl)-N-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide?
The IUPAC name of 3-(6-bromo-2-pyridinyl)-N-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide (CID 123948353) is 3-(6-bromo-2-pyridinyl)-N-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for 3-(6-bromo-2-pyridinyl)-N-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide?
The canonical SMILES for 3-(6-bromo-2-pyridinyl)-N-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide is N#CN(C(=O)C=Cc1cccc(Br)n1)[C@@H](CO)c1ccccc1.
What is the InChIKey of 3-(6-bromo-2-pyridinyl)-N-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide?
The InChIKey is JZWNMOHLXRABBU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H14BrN3O2/c18-16-8-4-7-14(20-16)9-10-17(23)21(12-19)15(11-22)13-5-2-1-3-6-13/h1-10,15,22H,11H2/t15-/m0/s1.
What are the key properties of 3-(6-bromo-2-pyridinyl)-N-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide?
3-(6-bromo-2-pyridinyl)-N-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide has a molecular weight of 372.22 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2-pyridinyl)-N-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 123948353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).