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

C17H14BrN3O2 — CID 24769641

IUPAC(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide
SMILESN#C/C(=C\c1cccc(Br)n1)C(=O)N[C@@H](CO)c1ccccc1
InChIInChI=1S/C17H14BrN3O2/c18-16-8-4-7-14(20-16)9-13(10-19)17(23)21-15(11-22)12-5-2-1-3-6-12/h1-9,15,22H,11H2,(H,21,23)/b13-9+/t15-/m0/s1
InChIKeyYQXBVRJJFGOOEI-GLNPCMGASA-N
MW372.22 g/mol
LogP2.60
Rot. Bonds5

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

(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide (PubChem CID 24769641) has the molecular formula C17H14BrN3O2 and a molecular weight of 372.22 g/mol. Its IUPAC name is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide
PubChem CID24769641
Molecular FormulaC17H14BrN3O2
Molecular Weight372.22 g/mol
Exact Mass371.03
IUPAC Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide
SMILESN#C/C(=C\c1cccc(Br)n1)C(=O)N[C@@H](CO)c1ccccc1
InChIInChI=1S/C17H14BrN3O2/c18-16-8-4-7-14(20-16)9-13(10-19)17(23)21-15(11-22)12-5-2-1-3-6-12/h1-9,15,22H,11H2,(H,21,23)/b13-9+/t15-/m0/s1
InChIKeyYQXBVRJJFGOOEI-GLNPCMGASA-N
XLogP2.60
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide (CID 24769641) is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide is N#C/C(=C\c1cccc(Br)n1)C(=O)N[C@@H](CO)c1ccccc1.
What is the InChIKey of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide?
The InChIKey is YQXBVRJJFGOOEI-GLNPCMGASA-N. The full InChI is InChI=1S/C17H14BrN3O2/c18-16-8-4-7-14(20-16)9-13(10-19)17(23)21-15(11-22)12-5-2-1-3-6-12/h1-9,15,22H,11H2,(H,21,23)/b13-9+/t15-/m0/s1.
What are the key properties of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide?
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide has a molecular weight of 372.22 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 24769641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).