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

C17H14BrN3O — CID 70701134

IUPAC3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESC[C@H](NC(=O)C(C#N)=Cc1cccc(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)/t12-/m0/s1
InChIKeyVFUAJMPDXIRPKO-LBPRGKRZSA-N
MW356.22 g/mol
LogP3.63
Rot. Bonds4

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

3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 70701134) has the molecular formula C17H14BrN3O and a molecular weight of 356.22 g/mol. Its IUPAC name is 3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID70701134
Molecular FormulaC17H14BrN3O
Molecular Weight356.22 g/mol
Exact Mass355.03
IUPAC Name3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESC[C@H](NC(=O)C(C#N)=Cc1cccc(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)/t12-/m0/s1
InChIKeyVFUAJMPDXIRPKO-LBPRGKRZSA-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 3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of 3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 70701134) is 3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for 3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for 3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is C[C@H](NC(=O)C(C#N)=Cc1cccc(Br)n1)c1ccccc1.
What is the InChIKey of 3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is VFUAJMPDXIRPKO-LBPRGKRZSA-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)/t12-/m0/s1.
What are the key properties of 3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
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 3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 70701134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).