(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-fluorophenoxy)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

C34H24F2N4O3 — CID 86763915

IUPAC(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-fluorophenoxy)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(Oc5ccc(F)cc5)cn4)cc(-c4ccc(F)cc4)c3o2)cn1
InChIInChI=1S/C34H24F2N4O3/c35-25-5-3-22(4-6-25)30-17-23(31-12-11-28(19-38-31)42-27-9-7-26(36)8-10-27)15-24-16-29(43-34(24)30)20-40-33(41)14-2-21-1-13-32(37)39-18-21/h1-19H,20H2,(H2,37,39)(H,40,41)/b14-2+
InChIKeyAEUSPNGYOZLXQI-JLZUIIAYSA-N
MW574.59 g/mol
LogP7.54
Rot. Bonds8

About (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-fluorophenoxy)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-fluorophenoxy)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 86763915) has the molecular formula C34H24F2N4O3 and a molecular weight of 574.59 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-fluorophenoxy)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-fluorophenoxy)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID86763915
Molecular FormulaC34H24F2N4O3
Molecular Weight574.59 g/mol
Exact Mass574.18
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-fluorophenoxy)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(Oc5ccc(F)cc5)cn4)cc(-c4ccc(F)cc4)c3o2)cn1
InChIInChI=1S/C34H24F2N4O3/c35-25-5-3-22(4-6-25)30-17-23(31-12-11-28(19-38-31)42-27-9-7-26(36)8-10-27)15-24-16-29(43-34(24)30)20-40-33(41)14-2-21-1-13-32(37)39-18-21/h1-19H,20H2,(H2,37,39)(H,40,41)/b14-2+
InChIKeyAEUSPNGYOZLXQI-JLZUIIAYSA-N
XLogP7.54
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.59
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-fluorophenoxy)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-fluorophenoxy)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-fluorophenoxy)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 86763915) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-fluorophenoxy)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-fluorophenoxy)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-fluorophenoxy)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(Oc5ccc(F)cc5)cn4)cc(-c4ccc(F)cc4)c3o2)cn1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-fluorophenoxy)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is AEUSPNGYOZLXQI-JLZUIIAYSA-N. The full InChI is InChI=1S/C34H24F2N4O3/c35-25-5-3-22(4-6-25)30-17-23(31-12-11-28(19-38-31)42-27-9-7-26(36)8-10-27)15-24-16-29(43-34(24)30)20-40-33(41)14-2-21-1-13-32(37)39-18-21/h1-19H,20H2,(H2,37,39)(H,40,41)/b14-2+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-fluorophenoxy)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-fluorophenoxy)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 574.59 g/mol, XLogP of 7.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-fluorophenoxy)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 86763915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).