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

C70H60F4N6O7 — CID 157346816

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

(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-(2-ethyl-7-pyridin-4-yl-1-benzofuran-5-yl)phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid (PubChem CID 157346816) has the molecular formula C70H60F4N6O7 and a molecular weight of 1173.28 g/mol. Its IUPAC name is (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-(2-ethyl-7-pyridin-4-yl-1-benzofuran-5-yl)phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-(2-ethyl-7-pyridin-4-yl-1-benzofuran-5-yl)phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid
• PubChem CID: 157346816
• Molecular Formula: C70H60F4N6O7
• Molecular Weight: 1173.28 g/mol
• Exact Mass: 1172.45
• IUPAC Name: (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-(2-ethyl-7-pyridin-4-yl-1-benzofuran-5-yl)phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid
• SMILES: CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccncc3)c2o1.O=C(/C=C/c1cccnc1)CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccncc3)c2o1.O=C(O)/C=C/c1cccnc1
• InChI: InChI=1S/C35H29F2N3O3.C27H24F2N2O2.C8H7NO2/c36-35(37)13-18-40(19-14-35)34(42)27-6-4-25(5-7-27)28-20-29-21-31(10-9-30(41)8-3-24-2-1-15-39-23-24)43-33(29)32(22-28)26-11-16-38-17-12-26;1-2-23-16-22-15-21(17-24(25(22)33-23)19-7-11-30-12-8-19)18-3-5-20(6-4-18)26(32)31-13-9-27(28,29)10-14-31;10-8(11)4-3-7-2-1-5-9-6-7/h1-8,11-12,15-17,20-23H,9-10,13-14,18-19H2;3-8,11-12,15-17H,2,9-10,13-14H2,1H3;1-6H,(H,10,11)/b8-3+;;4-3+
• InChIKey: BHBKLFWLJLGJAW-ANZDSNTLSA-N
• XLogP: 15.42
• TPSA: 172.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1173.28
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-(2-ethyl-7-pyridin-4-yl-1-benzofuran-5-yl)phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid (CID 157346816) is (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-(2-ethyl-7-pyridin-4-yl-1-benzofuran-5-yl)phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid.

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

The canonical SMILES for (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-(2-ethyl-7-pyridin-4-yl-1-benzofuran-5-yl)phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid is CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccncc3)c2o1.O=C(/C=C/c1cccnc1)CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccncc3)c2o1.O=C(O)/C=C/c1cccnc1.

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

The InChIKey is BHBKLFWLJLGJAW-ANZDSNTLSA-N. The full InChI is InChI=1S/C35H29F2N3O3.C27H24F2N2O2.C8H7NO2/c36-35(37)13-18-40(19-14-35)34(42)27-6-4-25(5-7-27)28-20-29-21-31(10-9-30(41)8-3-24-2-1-15-39-23-24)43-33(29)32(22-28)26-11-16-38-17-12-26;1-2-23-16-22-15-21(17-24(25(22)33-23)19-7-11-30-12-8-19)18-3-5-20(6-4-18)26(32)31-13-9-27(28,29)10-14-31;10-8(11)4-3-7-2-1-5-9-6-7/h1-8,11-12,15-17,20-23H,9-10,13-14,18-19H2;3-8,11-12,15-17H,2,9-10,13-14H2,1H3;1-6H,(H,10,11)/b8-3+;;4-3+.

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

(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-(2-ethyl-7-pyridin-4-yl-1-benzofuran-5-yl)phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid has a molecular weight of 1173.28 g/mol, XLogP of 15.42, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-(2-ethyl-7-pyridin-4-yl-1-benzofuran-5-yl)phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid is sourced from PubChem (CID 157346816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).