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

C31H26F2N6O4 — CID 157254029

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

(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]pent-1-en-3-one (PubChem CID 157254029) has the molecular formula C31H26F2N6O4 and a molecular weight of 584.58 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]pent-1-en-3-one.

Molecular Properties

• Compound Name: (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]pent-1-en-3-one
• PubChem CID: 157254029
• Molecular Formula: C31H26F2N6O4
• Molecular Weight: 584.58 g/mol
• Exact Mass: 584.20
• IUPAC Name: (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-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(-c4nnco4)c3o2)cn1
• InChI: InChI=1S/C31H26F2N6O4/c32-31(33)9-11-39(12-10-31)30(41)20-3-7-26(35-17-20)21-13-22-14-24(43-28(22)25(15-21)29-38-37-18-42-29)6-5-23(40)4-1-19-2-8-27(34)36-16-19/h1-4,7-8,13-18H,5-6,9-12H2,(H2,34,36)/b4-1+
• InChIKey: GLKTYESGOBVWSM-DAFODLJHSA-N
• XLogP: 5.61
• TPSA: 141.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.58
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
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 (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]pent-1-en-3-one?

The IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]pent-1-en-3-one (CID 157254029) is (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]pent-1-en-3-one.

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

The canonical SMILES for (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-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(-c4nnco4)c3o2)cn1.

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

The InChIKey is GLKTYESGOBVWSM-DAFODLJHSA-N. The full InChI is InChI=1S/C31H26F2N6O4/c32-31(33)9-11-39(12-10-31)30(41)20-3-7-26(35-17-20)21-13-22-14-24(43-28(22)25(15-21)29-38-37-18-42-29)6-5-23(40)4-1-19-2-8-27(34)36-16-19/h1-4,7-8,13-18H,5-6,9-12H2,(H2,34,36)/b4-1+.

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

(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]pent-1-en-3-one has a molecular weight of 584.58 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]pent-1-en-3-one is sourced from PubChem (CID 157254029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).