(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-enamide

C17H13BrFN3O — CID 24992580

IUPAC(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccc(F)cc1
InChIInChI=1S/C17H13BrFN3O/c1-11(12-5-7-14(19)8-6-12)21-17(23)13(10-20)9-15-3-2-4-16(18)22-15/h2-9,11H,1H3,(H,21,23)/b13-9+/t11-/m0/s1
InChIKeyQBDAZEDSXHQMAC-GJSJWPQCSA-N
MW374.21 g/mol
LogP3.77
Rot. Bonds4

About (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-enamide

(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-enamide (PubChem CID 24992580) has the molecular formula C17H13BrFN3O and a molecular weight of 374.21 g/mol. Its IUPAC name is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-enamide
PubChem CID24992580
Molecular FormulaC17H13BrFN3O
Molecular Weight374.21 g/mol
Exact Mass373.02
IUPAC Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccc(F)cc1
InChIInChI=1S/C17H13BrFN3O/c1-11(12-5-7-14(19)8-6-12)21-17(23)13(10-20)9-15-3-2-4-16(18)22-15/h2-9,11H,1H3,(H,21,23)/b13-9+/t11-/m0/s1
InChIKeyQBDAZEDSXHQMAC-GJSJWPQCSA-N
XLogP3.77
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.21
LogP ≤ 53.77
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-(4-fluorophenyl)ethyl]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 (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-enamide (CID 24992580) is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-enamide is C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccc(F)cc1.
What is the InChIKey of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-enamide?
The InChIKey is QBDAZEDSXHQMAC-GJSJWPQCSA-N. The full InChI is InChI=1S/C17H13BrFN3O/c1-11(12-5-7-14(19)8-6-12)21-17(23)13(10-20)9-15-3-2-4-16(18)22-15/h2-9,11H,1H3,(H,21,23)/b13-9+/t11-/m0/s1.
What are the key properties of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-enamide?
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-enamide has a molecular weight of 374.21 g/mol, XLogP of 3.77, 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-(4-fluorophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 24992580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).