N-[(1S)-1-(2-aminophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide

C17H15BrN4O — CID 91226676

IUPACN-[(1S)-1-(2-aminophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
SMILESC[C@H](NC(=O)C(C#N)=Cc1cccc(Br)n1)c1ccccc1N
InChIInChI=1S/C17H15BrN4O/c1-11(14-6-2-3-7-15(14)20)21-17(23)12(10-19)9-13-5-4-8-16(18)22-13/h2-9,11H,20H2,1H3,(H,21,23)/t11-/m0/s1
InChIKeyFIBUVYQTELHNFP-NSHDSACASA-N
MW371.24 g/mol
LogP3.21
Rot. Bonds4

About N-[(1S)-1-(2-aminophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide

N-[(1S)-1-(2-aminophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide (PubChem CID 91226676) has the molecular formula C17H15BrN4O and a molecular weight of 371.24 g/mol. Its IUPAC name is N-[(1S)-1-(2-aminophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-aminophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
PubChem CID91226676
Molecular FormulaC17H15BrN4O
Molecular Weight371.24 g/mol
Exact Mass370.04
IUPAC NameN-[(1S)-1-(2-aminophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
SMILESC[C@H](NC(=O)C(C#N)=Cc1cccc(Br)n1)c1ccccc1N
InChIInChI=1S/C17H15BrN4O/c1-11(14-6-2-3-7-15(14)20)21-17(23)12(10-19)9-13-5-4-8-16(18)22-13/h2-9,11H,20H2,1H3,(H,21,23)/t11-/m0/s1
InChIKeyFIBUVYQTELHNFP-NSHDSACASA-N
XLogP3.21
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-(2-aminophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-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

Related Compounds

3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide
CID 90986007
(E)-N-[(3Z)-4-amino-3-ethenylhexa-3,5-dien-2-yl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
CID 143606310
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane
CID 160654780
2-cyano-3-(6-methyl-2-pyridinyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 66990023
methyl (4S)-4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-4-phenylbutanoate
CID 89014726
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(S)-cyclopentyl(phenyl)methyl]prop-2-enamide;sulfane
CID 157496918
(Z)-N-[(3-aminophenyl)methyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
CID 24992579
[2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 4-benzoylbenzoate
CID 59578749
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-phenylcyclobutyl)prop-2-enamide
CID 118559683
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-(4-propoxyphenyl)butyl]prop-2-enamide
CID 88569314
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(2E)-1-cyclopropyl-2-ethenylpenta-2,4-dienyl]prop-2-enamide
CID 143552857
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methoxyhexyl]prop-2-enamide
CID 88866429

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-aminophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide?
The IUPAC name of N-[(1S)-1-(2-aminophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide (CID 91226676) is N-[(1S)-1-(2-aminophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for N-[(1S)-1-(2-aminophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide?
The canonical SMILES for N-[(1S)-1-(2-aminophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide is C[C@H](NC(=O)C(C#N)=Cc1cccc(Br)n1)c1ccccc1N.
What is the InChIKey of N-[(1S)-1-(2-aminophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide?
The InChIKey is FIBUVYQTELHNFP-NSHDSACASA-N. The full InChI is InChI=1S/C17H15BrN4O/c1-11(14-6-2-3-7-15(14)20)21-17(23)12(10-19)9-13-5-4-8-16(18)22-13/h2-9,11H,20H2,1H3,(H,21,23)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(2-aminophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide?
N-[(1S)-1-(2-aminophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide has a molecular weight of 371.24 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-aminophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 91226676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).