(E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one

C37H30F2N4O4 — CID 157254030

About (E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one

(E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one (PubChem CID 157254030) has the molecular formula C37H30F2N4O4 and a molecular weight of 632.67 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one.

Molecular Properties

• Compound Name: (E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one
• PubChem CID: 157254030
• Molecular Formula: C37H30F2N4O4
• Molecular Weight: 632.67 g/mol
• Exact Mass: 632.22
• IUPAC Name: (E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one
• SMILES: Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4cc5ccccc5o4)c3o2)cn1
• InChI: InChI=1S/C37H30F2N4O4/c38-37(39)13-15-43(16-14-37)36(45)25-7-11-31(41-22-25)26-17-27-18-29(10-9-28(44)8-5-23-6-12-34(40)42-21-23)46-35(27)30(19-26)33-20-24-3-1-2-4-32(24)47-33/h1-8,11-12,17-22H,9-10,13-16H2,(H2,40,42)/b8-5+
• InChIKey: PGPOIWMWDPSRMX-VMPITWQZSA-N
• XLogP: 7.97
• TPSA: 115.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.67
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one?

The IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one (CID 157254030) is (E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one.

What is the SMILES notation for (E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one?

The canonical SMILES for (E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one is Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4cc5ccccc5o4)c3o2)cn1.

What is the InChIKey of (E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one?

The InChIKey is PGPOIWMWDPSRMX-VMPITWQZSA-N. The full InChI is InChI=1S/C37H30F2N4O4/c38-37(39)13-15-43(16-14-37)36(45)25-7-11-31(41-22-25)26-17-27-18-29(10-9-28(44)8-5-23-6-12-34(40)42-21-23)46-35(27)30(19-26)33-20-24-3-1-2-4-32(24)47-33/h1-8,11-12,17-22H,9-10,13-16H2,(H2,40,42)/b8-5+.

What are the key properties of (E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one?

(E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one has a molecular weight of 632.67 g/mol, XLogP of 7.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one is sourced from PubChem (CID 157254030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).