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

C34H27F5N4O3 — CID 153201061

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

(E)-1-(3-aminoisoquinolin-7-yl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one (PubChem CID 153201061) has the molecular formula C34H27F5N4O3 and a molecular weight of 634.61 g/mol. Its IUPAC name is (E)-1-(3-aminoisoquinolin-7-yl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one.

Molecular Properties

• Compound Name: (E)-1-(3-aminoisoquinolin-7-yl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one
• PubChem CID: 153201061
• Molecular Formula: C34H27F5N4O3
• Molecular Weight: 634.61 g/mol
• Exact Mass: 634.20
• IUPAC Name: (E)-1-(3-aminoisoquinolin-7-yl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one
• SMILES: Nc1cc2ccc(/C=C/C(=O)CCc3cc4cc(-c5ccc(C(=O)N6CCC(F)(F)CC6)cn5)cc(C(F)(F)F)c4o3)cc2cn1
• InChI: InChI=1S/C34H27F5N4O3/c35-33(36)9-11-43(12-10-33)32(45)22-4-8-29(41-18-22)23-14-24-15-27(46-31(24)28(16-23)34(37,38)39)7-6-26(44)5-2-20-1-3-21-17-30(40)42-19-25(21)13-20/h1-5,8,13-19H,6-7,9-12H2,(H2,40,42)/b5-2+
• InChIKey: WJXQULOMMZCGBM-GORDUTHDSA-N
• XLogP: 7.73
• TPSA: 102.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.61
LogP ≤ 5	7.73
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-(3-aminoisoquinolin-7-yl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one?

The IUPAC name of (E)-1-(3-aminoisoquinolin-7-yl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one (CID 153201061) is (E)-1-(3-aminoisoquinolin-7-yl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one.

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

The canonical SMILES for (E)-1-(3-aminoisoquinolin-7-yl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one is Nc1cc2ccc(/C=C/C(=O)CCc3cc4cc(-c5ccc(C(=O)N6CCC(F)(F)CC6)cn5)cc(C(F)(F)F)c4o3)cc2cn1.

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

The InChIKey is WJXQULOMMZCGBM-GORDUTHDSA-N. The full InChI is InChI=1S/C34H27F5N4O3/c35-33(36)9-11-43(12-10-33)32(45)22-4-8-29(41-18-22)23-14-24-15-27(46-31(24)28(16-23)34(37,38)39)7-6-26(44)5-2-20-1-3-21-17-30(40)42-19-25(21)13-20/h1-5,8,13-19H,6-7,9-12H2,(H2,40,42)/b5-2+.

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

(E)-1-(3-aminoisoquinolin-7-yl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one has a molecular weight of 634.61 g/mol, XLogP of 7.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(3-aminoisoquinolin-7-yl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one is sourced from PubChem (CID 153201061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).