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

C17H14BrN3O — CID 11210478

IUPAC(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1
InChIInChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1
InChIKeyVFUAJMPDXIRPKO-LQELWAHVSA-N
MW356.22 g/mol
LogP3.63
Rot. Bonds4

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

(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 11210478) has the molecular formula C17H14BrN3O and a molecular weight of 356.22 g/mol. Its IUPAC name is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID11210478
Molecular FormulaC17H14BrN3O
Molecular Weight356.22 g/mol
Exact Mass355.03
IUPAC Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1
InChIInChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1
InChIKeyVFUAJMPDXIRPKO-LQELWAHVSA-N
XLogP3.63
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.63
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'}

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

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Related Compounds

Mol-4239
CID 44554865
Degrasyn
CID 11222830
3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 70701134
6-bromo-N-(2-phenylethyl)pyridine-2-carboxamide
CID 6095594
N-benzyl-6-bromopyridine-2-carboxamide
CID 6095612
(Z)-3-(6-bromo-2-pyridinyl)-N-[[3-[[[(Z)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]methyl]phenyl]methyl]-2-cyanoprop-2-enamide
CID 76285464
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[cyclopropyl(phenyl)methyl]prop-2-enamide
CID 11957084
(S,E)-3-(6-Bromopyridin-2-yl)-2-cyano-N-(cyclopropyl(phenyl)methyl)acrylamide
CID 24768690
[(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] acetate
CID 24769522
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide
CID 24769641
(E)-N-benzhydryl-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
CID 24769697
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1,2-diphenylethyl]prop-2-enamide
CID 24769754

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 11210478) is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1.
What is the InChIKey of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is VFUAJMPDXIRPKO-LQELWAHVSA-N. The full InChI is InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1.
What are the key properties of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 356.22 g/mol, XLogP of 3.63, 4 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-phenylethyl]prop-2-enamide is sourced from PubChem (CID 11210478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).