(2E,4E)-5-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]penta-2,4-dienamide

C19H16BrN3O — CID 44554865

IUPAC(2E,4E)-5-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]penta-2,4-dienamide
SMILESC[C@H](NC(=O)/C(C#N)=C/C=C/c1cccc(Br)n1)c1ccccc1
InChIInChI=1S/C19H16BrN3O/c1-14(15-7-3-2-4-8-15)22-19(24)16(13-21)9-5-10-17-11-6-12-18(20)23-17/h2-12,14H,1H3,(H,22,24)/b10-5+,16-9+/t14-/m0/s1
InChIKeyIVAUEQVCSQZMGV-QIUCFAMLSA-N
MW382.26 g/mol
LogP4.18
Rot. Bonds5

About (2E,4E)-5-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]penta-2,4-dienamide

(2E,4E)-5-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]penta-2,4-dienamide (PubChem CID 44554865) has the molecular formula C19H16BrN3O and a molecular weight of 382.26 g/mol. Its IUPAC name is (2E,4E)-5-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]penta-2,4-dienamide
PubChem CID44554865
Molecular FormulaC19H16BrN3O
Molecular Weight382.26 g/mol
Exact Mass381.05
IUPAC Name(2E,4E)-5-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]penta-2,4-dienamide
SMILESC[C@H](NC(=O)/C(C#N)=C/C=C/c1cccc(Br)n1)c1ccccc1
InChIInChI=1S/C19H16BrN3O/c1-14(15-7-3-2-4-8-15)22-19(24)16(13-21)9-5-10-17-11-6-12-18(20)23-17/h2-12,14H,1H3,(H,22,24)/b10-5+,16-9+/t14-/m0/s1
InChIKeyIVAUEQVCSQZMGV-QIUCFAMLSA-N
XLogP4.18
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 54.18
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]penta-2,4-dienamide?
The IUPAC name of (2E,4E)-5-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]penta-2,4-dienamide (CID 44554865) is (2E,4E)-5-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]penta-2,4-dienamide is C[C@H](NC(=O)/C(C#N)=C/C=C/c1cccc(Br)n1)c1ccccc1.
What is the InChIKey of (2E,4E)-5-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]penta-2,4-dienamide?
The InChIKey is IVAUEQVCSQZMGV-QIUCFAMLSA-N. The full InChI is InChI=1S/C19H16BrN3O/c1-14(15-7-3-2-4-8-15)22-19(24)16(13-21)9-5-10-17-11-6-12-18(20)23-17/h2-12,14H,1H3,(H,22,24)/b10-5+,16-9+/t14-/m0/s1.
What are the key properties of (2E,4E)-5-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]penta-2,4-dienamide?
(2E,4E)-5-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]penta-2,4-dienamide has a molecular weight of 382.26 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]penta-2,4-dienamide is sourced from PubChem (CID 44554865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).