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

C19H18BrN3O — CID 11222830

IUPAC(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide
SMILESCCC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1
InChIInChI=1S/C19H18BrN3O/c1-2-7-17(14-8-4-3-5-9-14)23-19(24)15(13-21)12-16-10-6-11-18(20)22-16/h3-6,8-12,17H,2,7H2,1H3,(H,23,24)/b15-12+/t17-/m0/s1
InChIKeyLIDOPKHSVQTSJY-VMEIHUARSA-N
MW384.28 g/mol
LogP4.41
Rot. Bonds6

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

(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide (PubChem CID 11222830) 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-[(1S)-1-phenylbutyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide
PubChem CID11222830
Molecular FormulaC19H18BrN3O
Molecular Weight384.28 g/mol
Exact Mass383.06
IUPAC Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide
SMILESCCC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1
InChIInChI=1S/C19H18BrN3O/c1-2-7-17(14-8-4-3-5-9-14)23-19(24)15(13-21)12-16-10-6-11-18(20)22-16/h3-6,8-12,17H,2,7H2,1H3,(H,23,24)/b15-12+/t17-/m0/s1
InChIKeyLIDOPKHSVQTSJY-VMEIHUARSA-N
XLogP4.41
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 54.41
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide (CID 11222830) is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide is CCC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1.
What is the InChIKey of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide?
The InChIKey is LIDOPKHSVQTSJY-VMEIHUARSA-N. The full InChI is InChI=1S/C19H18BrN3O/c1-2-7-17(14-8-4-3-5-9-14)23-19(24)15(13-21)12-16-10-6-11-18(20)22-16/h3-6,8-12,17H,2,7H2,1H3,(H,23,24)/b15-12+/t17-/m0/s1.
What are the key properties of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide?
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide has a molecular weight of 384.28 g/mol, XLogP of 4.41, 6 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-phenylbutyl]prop-2-enamide is sourced from PubChem (CID 11222830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).