(E)-N-[(3Z)-4-amino-3-ethenylhexa-3,5-dien-2-yl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide

C17H17BrN4O — CID 143606310

IUPAC(E)-N-[(3Z)-4-amino-3-ethenylhexa-3,5-dien-2-yl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
SMILESC=C/C(N)=C(\C=C)C(C)NC(=O)/C(C#N)=C/c1cccc(Br)n1
InChIInChI=1S/C17H17BrN4O/c1-4-14(15(20)5-2)11(3)21-17(23)12(10-19)9-13-7-6-8-16(18)22-13/h4-9,11H,1-2,20H2,3H3,(H,21,23)/b12-9+,15-14-
InChIKeyFBUCBQGEDAFONF-GQDMKGGVSA-N
MW373.25 g/mol
LogP2.84
Rot. Bonds6

About (E)-N-[(3Z)-4-amino-3-ethenylhexa-3,5-dien-2-yl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide

(E)-N-[(3Z)-4-amino-3-ethenylhexa-3,5-dien-2-yl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide (PubChem CID 143606310) has the molecular formula C17H17BrN4O and a molecular weight of 373.25 g/mol. Its IUPAC name is (E)-N-[(3Z)-4-amino-3-ethenylhexa-3,5-dien-2-yl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3Z)-4-amino-3-ethenylhexa-3,5-dien-2-yl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
PubChem CID143606310
Molecular FormulaC17H17BrN4O
Molecular Weight373.25 g/mol
Exact Mass372.06
IUPAC Name(E)-N-[(3Z)-4-amino-3-ethenylhexa-3,5-dien-2-yl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
SMILESC=C/C(N)=C(\C=C)C(C)NC(=O)/C(C#N)=C/c1cccc(Br)n1
InChIInChI=1S/C17H17BrN4O/c1-4-14(15(20)5-2)11(3)21-17(23)12(10-19)9-13-7-6-8-16(18)22-13/h4-9,11H,1-2,20H2,3H3,(H,21,23)/b12-9+,15-14-
InChIKeyFBUCBQGEDAFONF-GQDMKGGVSA-N
XLogP2.84
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-N-[(3Z)-4-amino-3-ethenylhexa-3,5-dien-2-yl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-[(3Z)-4-amino-3-ethenylhexa-3,5-dien-2-yl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide (CID 143606310) is (E)-N-[(3Z)-4-amino-3-ethenylhexa-3,5-dien-2-yl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-[(3Z)-4-amino-3-ethenylhexa-3,5-dien-2-yl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-[(3Z)-4-amino-3-ethenylhexa-3,5-dien-2-yl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide is C=C/C(N)=C(\C=C)C(C)NC(=O)/C(C#N)=C/c1cccc(Br)n1.
What is the InChIKey of (E)-N-[(3Z)-4-amino-3-ethenylhexa-3,5-dien-2-yl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide?
The InChIKey is FBUCBQGEDAFONF-GQDMKGGVSA-N. The full InChI is InChI=1S/C17H17BrN4O/c1-4-14(15(20)5-2)11(3)21-17(23)12(10-19)9-13-7-6-8-16(18)22-13/h4-9,11H,1-2,20H2,3H3,(H,21,23)/b12-9+,15-14-.
What are the key properties of (E)-N-[(3Z)-4-amino-3-ethenylhexa-3,5-dien-2-yl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide?
(E)-N-[(3Z)-4-amino-3-ethenylhexa-3,5-dien-2-yl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide has a molecular weight of 373.25 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3Z)-4-amino-3-ethenylhexa-3,5-dien-2-yl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 143606310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).