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

C18H16BrN3O — CID 90986007

IUPAC3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide
SMILESCc1ccc([C@H](C)NC(=O)C(C#N)=Cc2cccc(Br)n2)cc1
InChIInChI=1S/C18H16BrN3O/c1-12-6-8-14(9-7-12)13(2)21-18(23)15(11-20)10-16-4-3-5-17(19)22-16/h3-10,13H,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeyOAWUFRMBQHLVLJ-ZDUSSCGKSA-N
MW370.25 g/mol
LogP3.94
Rot. Bonds4

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

3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide (PubChem CID 90986007) has the molecular formula C18H16BrN3O and a molecular weight of 370.25 g/mol. Its IUPAC name is 3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide
PubChem CID90986007
Molecular FormulaC18H16BrN3O
Molecular Weight370.25 g/mol
Exact Mass369.05
IUPAC Name3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide
SMILESCc1ccc([C@H](C)NC(=O)C(C#N)=Cc2cccc(Br)n2)cc1
InChIInChI=1S/C18H16BrN3O/c1-12-6-8-14(9-7-12)13(2)21-18(23)15(11-20)10-16-4-3-5-17(19)22-16/h3-10,13H,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeyOAWUFRMBQHLVLJ-ZDUSSCGKSA-N
XLogP3.94
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 53.94
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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Related Compounds

2-cyano-3-(6-methyl-2-pyridinyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 66990023
N-[(1S)-1-(2-aminophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
CID 91226676
(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
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-[1-(4-propoxyphenyl)butyl]prop-2-enamide
CID 88569314
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(S)-cyclopentyl(phenyl)methyl]prop-2-enamide;sulfane
CID 157496918
(E)-2-cyano-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 40559357
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
(Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 40600136
(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
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(2E)-1-cyclopropyl-2-ethenylpenta-2,4-dienyl]prop-2-enamide
CID 143552857

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide?
The IUPAC name of 3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide (CID 90986007) is 3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for 3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide is Cc1ccc([C@H](C)NC(=O)C(C#N)=Cc2cccc(Br)n2)cc1.
What is the InChIKey of 3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide?
The InChIKey is OAWUFRMBQHLVLJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16BrN3O/c1-12-6-8-14(9-7-12)13(2)21-18(23)15(11-20)10-16-4-3-5-17(19)22-16/h3-10,13H,1-2H3,(H,21,23)/t13-/m0/s1.
What are the key properties of 3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide?
3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide has a molecular weight of 370.25 g/mol, XLogP of 3.94, 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-(4-methylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 90986007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).