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

C35H28F4N4O3 — CID 146718198

About (E)-1-(6-amino-3-pyridinyl)-5-[7-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one (PubChem CID 146718198) has the molecular formula C35H28F4N4O3 and a molecular weight of 628.63 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[7-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one
• PubChem CID: 146718198
• Molecular Formula: C35H28F4N4O3
• Molecular Weight: 628.63 g/mol
• Exact Mass: 628.21
• IUPAC Name: (E)-1-(6-amino-3-pyridinyl)-5-[7-(2,4-difluorophenyl)-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(-c4ccc(F)cc4F)c3o2)cn1
• InChI: InChI=1S/C35H28F4N4O3/c36-25-4-8-28(30(37)18-25)29-17-23(31-9-3-22(20-41-31)34(45)43-13-11-35(38,39)12-14-43)15-24-16-27(46-33(24)29)7-6-26(44)5-1-21-2-10-32(40)42-19-21/h1-5,8-10,15-20H,6-7,11-14H2,(H2,40,42)/b5-1+
• InChIKey: REJOBPBHZVAKFN-ORCRQEGFSA-N
• XLogP: 7.50
• TPSA: 102.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.63
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one (CID 146718198) is (E)-1-(6-amino-3-pyridinyl)-5-[7-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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(-c4ccc(F)cc4F)c3o2)cn1.

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

The InChIKey is REJOBPBHZVAKFN-ORCRQEGFSA-N. The full InChI is InChI=1S/C35H28F4N4O3/c36-25-4-8-28(30(37)18-25)29-17-23(31-9-3-22(20-41-31)34(45)43-13-11-35(38,39)12-14-43)15-24-16-27(46-33(24)29)7-6-26(44)5-1-21-2-10-32(40)42-19-21/h1-5,8-10,15-20H,6-7,11-14H2,(H2,40,42)/b5-1+.

What are the key properties of (E)-1-(6-amino-3-pyridinyl)-5-[7-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one has a molecular weight of 628.63 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(6-amino-3-pyridinyl)-5-[7-(2,4-difluorophenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one is sourced from PubChem (CID 146718198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).