(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(2E)-1-cyclopropyl-2-ethenylpenta-2,4-dienyl]prop-2-enamide

C19H18BrN3O — CID 143552857

IUPAC(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(2E)-1-cyclopropyl-2-ethenylpenta-2,4-dienyl]prop-2-enamide
SMILESC=C/C=C(\C=C)C(NC(=O)/C(C#N)=C/c1cccc(Br)n1)C1CC1
InChIInChI=1S/C19H18BrN3O/c1-3-6-13(4-2)18(14-9-10-14)23-19(24)15(12-21)11-16-7-5-8-17(20)22-16/h3-8,11,14,18H,1-2,9-10H2,(H,23,24)/b13-6+,15-11+
InChIKeyYXBBUXVESYDAFU-BLROPFBQSA-N
MW384.28 g/mol
LogP3.94
Rot. Bonds7

About (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(2E)-1-cyclopropyl-2-ethenylpenta-2,4-dienyl]prop-2-enamide

(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(2E)-1-cyclopropyl-2-ethenylpenta-2,4-dienyl]prop-2-enamide (PubChem CID 143552857) has the molecular formula C19H18BrN3O and a molecular weight of 384.28 g/mol. Its IUPAC name is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(2E)-1-cyclopropyl-2-ethenylpenta-2,4-dienyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(2E)-1-cyclopropyl-2-ethenylpenta-2,4-dienyl]prop-2-enamide
PubChem CID143552857
Molecular FormulaC19H18BrN3O
Molecular Weight384.28 g/mol
Exact Mass383.06
IUPAC Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(2E)-1-cyclopropyl-2-ethenylpenta-2,4-dienyl]prop-2-enamide
SMILESC=C/C=C(\C=C)C(NC(=O)/C(C#N)=C/c1cccc(Br)n1)C1CC1
InChIInChI=1S/C19H18BrN3O/c1-3-6-13(4-2)18(14-9-10-14)23-19(24)15(12-21)11-16-7-5-8-17(20)22-16/h3-8,11,14,18H,1-2,9-10H2,(H,23,24)/b13-6+,15-11+
InChIKeyYXBBUXVESYDAFU-BLROPFBQSA-N
XLogP3.94
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(2E)-1-cyclopropyl-2-ethenylpenta-2,4-dienyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(2E)-1-cyclopropyl-2-ethenylpenta-2,4-dienyl]prop-2-enamide (CID 143552857) is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(2E)-1-cyclopropyl-2-ethenylpenta-2,4-dienyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(2E)-1-cyclopropyl-2-ethenylpenta-2,4-dienyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(2E)-1-cyclopropyl-2-ethenylpenta-2,4-dienyl]prop-2-enamide is C=C/C=C(\C=C)C(NC(=O)/C(C#N)=C/c1cccc(Br)n1)C1CC1.
What is the InChIKey of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(2E)-1-cyclopropyl-2-ethenylpenta-2,4-dienyl]prop-2-enamide?
The InChIKey is YXBBUXVESYDAFU-BLROPFBQSA-N. The full InChI is InChI=1S/C19H18BrN3O/c1-3-6-13(4-2)18(14-9-10-14)23-19(24)15(12-21)11-16-7-5-8-17(20)22-16/h3-8,11,14,18H,1-2,9-10H2,(H,23,24)/b13-6+,15-11+.
What are the key properties of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(2E)-1-cyclopropyl-2-ethenylpenta-2,4-dienyl]prop-2-enamide?
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(2E)-1-cyclopropyl-2-ethenylpenta-2,4-dienyl]prop-2-enamide has a molecular weight of 384.28 g/mol, XLogP of 3.94, 7 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-[(2E)-1-cyclopropyl-2-ethenylpenta-2,4-dienyl]prop-2-enamide is sourced from PubChem (CID 143552857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).