(E)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide

C17H13Br2N3O — CID 24992249

IUPAC(E)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
SMILESC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccc(Br)cc1
InChIInChI=1S/C17H13Br2N3O/c1-11(12-5-7-14(18)8-6-12)21-17(23)13(10-20)9-15-3-2-4-16(19)22-15/h2-9,11H,1H3,(H,21,23)/b13-9+/t11-/m0/s1
InChIKeyWFLMNSXWKSYGNF-GJSJWPQCSA-N
MW435.12 g/mol
LogP4.39
Rot. Bonds4

About (E)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide

(E)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide (PubChem CID 24992249) has the molecular formula C17H13Br2N3O and a molecular weight of 435.12 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
PubChem CID24992249
Molecular FormulaC17H13Br2N3O
Molecular Weight435.12 g/mol
Exact Mass432.94
IUPAC Name(E)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
SMILESC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccc(Br)cc1
InChIInChI=1S/C17H13Br2N3O/c1-11(12-5-7-14(18)8-6-12)21-17(23)13(10-20)9-15-3-2-4-16(19)22-15/h2-9,11H,1H3,(H,21,23)/b13-9+/t11-/m0/s1
InChIKeyWFLMNSXWKSYGNF-GJSJWPQCSA-N
XLogP4.39
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.12
LogP ≤ 54.39
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)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide (CID 24992249) is (E)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide is C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccc(Br)cc1.
What is the InChIKey of (E)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide?
The InChIKey is WFLMNSXWKSYGNF-GJSJWPQCSA-N. The full InChI is InChI=1S/C17H13Br2N3O/c1-11(12-5-7-14(18)8-6-12)21-17(23)13(10-20)9-15-3-2-4-16(19)22-15/h2-9,11H,1H3,(H,21,23)/b13-9+/t11-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide?
(E)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide has a molecular weight of 435.12 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 24992249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).