[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(E)-3-pyridin-3-ylprop-2-enoic acid

C71H59F6N5O7 — CID 159952133

About [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(E)-3-pyridin-3-ylprop-2-enoic acid

[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(E)-3-pyridin-3-ylprop-2-enoic acid (PubChem CID 159952133) has the molecular formula C71H59F6N5O7 and a molecular weight of 1208.27 g/mol. Its IUPAC name is [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(E)-3-pyridin-3-ylprop-2-enoic acid.

Molecular Properties

• Compound Name: [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(E)-3-pyridin-3-ylprop-2-enoic acid
• PubChem CID: 159952133
• Molecular Formula: C71H59F6N5O7
• Molecular Weight: 1208.27 g/mol
• Exact Mass: 1207.43
• IUPAC Name: [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(E)-3-pyridin-3-ylprop-2-enoic acid
• SMILES: NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2o1.O=C(/C=C/c1cccnc1)CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2o1.O=C(O)/C=C/c1cccnc1
• InChI: InChI=1S/C36H29F3N2O3.C27H23F3N2O2.C8H7NO2/c37-30-10-8-26(9-11-30)33-22-28(25-4-6-27(7-5-25)35(43)41-18-15-36(38,39)16-19-41)20-29-21-32(44-34(29)33)14-13-31(42)12-3-24-2-1-17-40-23-24;28-22-7-5-18(6-8-22)24-15-20(13-21-14-23(16-31)34-25(21)24)17-1-3-19(4-2-17)26(33)32-11-9-27(29,30)10-12-32;10-8(11)4-3-7-2-1-5-9-6-7/h1-12,17,20-23H,13-16,18-19H2;1-8,13-15H,9-12,16,31H2;1-6H,(H,10,11)/b12-3+;;4-3+
• InChIKey: OCGFBRFLACFTIG-ZAZIFDQRSA-N
• XLogP: 15.80
• TPSA: 173.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1208.27
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(E)-3-pyridin-3-ylprop-2-enoic acid?

The IUPAC name of [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(E)-3-pyridin-3-ylprop-2-enoic acid (CID 159952133) is [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(E)-3-pyridin-3-ylprop-2-enoic acid.

What is the SMILES notation for [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(E)-3-pyridin-3-ylprop-2-enoic acid?

The canonical SMILES for [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(E)-3-pyridin-3-ylprop-2-enoic acid is NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2o1.O=C(/C=C/c1cccnc1)CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2o1.O=C(O)/C=C/c1cccnc1.

What is the InChIKey of [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(E)-3-pyridin-3-ylprop-2-enoic acid?

The InChIKey is OCGFBRFLACFTIG-ZAZIFDQRSA-N. The full InChI is InChI=1S/C36H29F3N2O3.C27H23F3N2O2.C8H7NO2/c37-30-10-8-26(9-11-30)33-22-28(25-4-6-27(7-5-25)35(43)41-18-15-36(38,39)16-19-41)20-29-21-32(44-34(29)33)14-13-31(42)12-3-24-2-1-17-40-23-24;28-22-7-5-18(6-8-22)24-15-20(13-21-14-23(16-31)34-25(21)24)17-1-3-19(4-2-17)26(33)32-11-9-27(29,30)10-12-32;10-8(11)4-3-7-2-1-5-9-6-7/h1-12,17,20-23H,13-16,18-19H2;1-8,13-15H,9-12,16,31H2;1-6H,(H,10,11)/b12-3+;;4-3+.

What are the key properties of [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(E)-3-pyridin-3-ylprop-2-enoic acid?

[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(E)-3-pyridin-3-ylprop-2-enoic acid has a molecular weight of 1208.27 g/mol, XLogP of 15.80, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(E)-3-pyridin-3-ylprop-2-enoic acid is sourced from PubChem (CID 159952133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).