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

C76H65F4N9O7 — CID 163779206

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

(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-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]pent-1-en-3-one;methane (PubChem CID 163779206) has the molecular formula C76H65F4N9O7 and a molecular weight of 1292.40 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;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]pent-1-en-3-one;methane.

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;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]pent-1-en-3-one;methane
• PubChem CID: 163779206
• Molecular Formula: C76H65F4N9O7
• Molecular Weight: 1292.40 g/mol
• Exact Mass: 1291.49
• 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;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]pent-1-en-3-one;methane
• SMILES: C.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4cc5ccccc5o4)c3o2)cn1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4ccc5cnccc5c4)c3o2)cn1
• InChI: InChI=1S/C38H31F2N5O3.C37H30F2N4O4.CH4/c39-38(40)12-15-45(16-13-38)37(47)28-5-9-34(43-23-28)29-18-30-19-32(8-7-31(46)6-1-24-2-10-35(41)44-21-24)48-36(30)33(20-29)26-3-4-27-22-42-14-11-25(27)17-26;38-37(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;/h1-6,9-11,14,17-23H,7-8,12-13,15-16H2,(H2,41,44);1-8,11-12,17-22H,9-10,13-16H2,(H2,40,42);1H4/b6-1+;8-5+
• InChIKey: MNDSIQVGBABPJP-RAABISCASA-N
• XLogP: 16.38
• TPSA: 230.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1292.40
LogP ≤ 5	16.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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

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;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]pent-1-en-3-one;methane (CID 163779206) 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;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]pent-1-en-3-one;methane.

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

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;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]pent-1-en-3-one;methane is C.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4cc5ccccc5o4)c3o2)cn1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4ccc5cnccc5c4)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;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]pent-1-en-3-one;methane?

The InChIKey is MNDSIQVGBABPJP-RAABISCASA-N. The full InChI is InChI=1S/C38H31F2N5O3.C37H30F2N4O4.CH4/c39-38(40)12-15-45(16-13-38)37(47)28-5-9-34(43-23-28)29-18-30-19-32(8-7-31(46)6-1-24-2-10-35(41)44-21-24)48-36(30)33(20-29)26-3-4-27-22-42-14-11-25(27)17-26;38-37(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;/h1-6,9-11,14,17-23H,7-8,12-13,15-16H2,(H2,41,44);1-8,11-12,17-22H,9-10,13-16H2,(H2,40,42);1H4/b6-1+;8-5+;.

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-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]pent-1-en-3-one;methane?

(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-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]pent-1-en-3-one;methane has a molecular weight of 1292.40 g/mol, XLogP of 16.38, 16 rotatable bonds, 2 hydrogen bond donors, and 14 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;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]pent-1-en-3-one;methane is sourced from PubChem (CID 163779206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).