(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1,2-diphenylethyl]prop-2-enamide

C23H18BrN3O — CID 24769754

IUPAC(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1,2-diphenylethyl]prop-2-enamide
SMILESN#C/C(=C\c1cccc(Br)n1)C(=O)N[C@@H](Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H18BrN3O/c24-22-13-7-12-20(26-22)15-19(16-25)23(28)27-21(18-10-5-2-6-11-18)14-17-8-3-1-4-9-17/h1-13,15,21H,14H2,(H,27,28)/b19-15+/t21-/m0/s1
InChIKeyIPRQXTJFBOZPBC-DQYQWZCESA-N
MW432.32 g/mol
LogP4.85
Rot. Bonds6

About (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1,2-diphenylethyl]prop-2-enamide

(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1,2-diphenylethyl]prop-2-enamide (PubChem CID 24769754) has the molecular formula C23H18BrN3O and a molecular weight of 432.32 g/mol. Its IUPAC name is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1,2-diphenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1,2-diphenylethyl]prop-2-enamide
PubChem CID24769754
Molecular FormulaC23H18BrN3O
Molecular Weight432.32 g/mol
Exact Mass431.06
IUPAC Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1,2-diphenylethyl]prop-2-enamide
SMILESN#C/C(=C\c1cccc(Br)n1)C(=O)N[C@@H](Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H18BrN3O/c24-22-13-7-12-20(26-22)15-19(16-25)23(28)27-21(18-10-5-2-6-11-18)14-17-8-3-1-4-9-17/h1-13,15,21H,14H2,(H,27,28)/b19-15+/t21-/m0/s1
InChIKeyIPRQXTJFBOZPBC-DQYQWZCESA-N
XLogP4.85
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1S)-1,2-diphenylethyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1,2-diphenylethyl]prop-2-enamide (CID 24769754) is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1,2-diphenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1,2-diphenylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1,2-diphenylethyl]prop-2-enamide is N#C/C(=C\c1cccc(Br)n1)C(=O)N[C@@H](Cc1ccccc1)c1ccccc1.
What is the InChIKey of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1,2-diphenylethyl]prop-2-enamide?
The InChIKey is IPRQXTJFBOZPBC-DQYQWZCESA-N. The full InChI is InChI=1S/C23H18BrN3O/c24-22-13-7-12-20(26-22)15-19(16-25)23(28)27-21(18-10-5-2-6-11-18)14-17-8-3-1-4-9-17/h1-13,15,21H,14H2,(H,27,28)/b19-15+/t21-/m0/s1.
What are the key properties of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1,2-diphenylethyl]prop-2-enamide?
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1,2-diphenylethyl]prop-2-enamide has a molecular weight of 432.32 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1,2-diphenylethyl]prop-2-enamide is sourced from PubChem (CID 24769754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).