[6-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-5-fluoro-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;methane

C70H61F8N9O7 — CID 157195322

About [6-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-5-fluoro-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;methane

[6-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-5-fluoro-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;methane (PubChem CID 157195322) has the molecular formula C70H61F8N9O7 and a molecular weight of 1292.30 g/mol. Its IUPAC name is [6-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-5-fluoro-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;methane.

Molecular Properties

• Compound Name: [6-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-5-fluoro-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;methane
• PubChem CID: 157195322
• Molecular Formula: C70H61F8N9O7
• Molecular Weight: 1292.30 g/mol
• Exact Mass: 1291.46
• IUPAC Name: [6-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-5-fluoro-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;methane
• SMILES: C.NCc1cc2cc(-c3ncc(C(=O)N4CCC(F)(F)CC4)cc3F)cc(-c3ccc(F)cc3)c2o1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ncc(C(=O)N5CCC(F)(F)CC5)cc4F)cc(-c4ccc(F)cc4)c3o2)cn1.Nc1ccc(/C=C/C(=O)O)cn1
• InChI: InChI=1S/C35H28F4N4O3.C26H21F4N3O2.C8H8N2O2.CH4/c36-26-5-3-22(4-6-26)29-17-23(32-30(37)18-25(20-42-32)34(45)43-13-11-35(38,39)12-14-43)15-24-16-28(46-33(24)29)9-8-27(44)7-1-21-2-10-31(40)41-19-21;27-19-3-1-15(2-4-19)21-11-16(9-17-10-20(13-31)35-24(17)21)23-22(28)12-18(14-32-23)25(34)33-7-5-26(29,30)6-8-33;9-7-3-1-6(5-10-7)2-4-8(11)12;/h1-7,10,15-20H,8-9,11-14H2,(H2,40,41);1-4,9-12,14H,5-8,13,31H2;1-5H,(H2,9,10)(H,11,12);1H4/b7-1+;;4-2+
• InChIKey: AQEHJMSSDAOXSK-WNRLANLFSA-N
• XLogP: 14.67
• TPSA: 250.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1292.30
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-5-fluoro-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;methane?

The IUPAC name of [6-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-5-fluoro-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;methane (CID 157195322) is [6-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-5-fluoro-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;methane.

What is the SMILES notation for [6-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-5-fluoro-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;methane?

The canonical SMILES for [6-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-5-fluoro-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;methane is C.NCc1cc2cc(-c3ncc(C(=O)N4CCC(F)(F)CC4)cc3F)cc(-c3ccc(F)cc3)c2o1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ncc(C(=O)N5CCC(F)(F)CC5)cc4F)cc(-c4ccc(F)cc4)c3o2)cn1.Nc1ccc(/C=C/C(=O)O)cn1.

What is the InChIKey of [6-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-5-fluoro-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;methane?

The InChIKey is AQEHJMSSDAOXSK-WNRLANLFSA-N. The full InChI is InChI=1S/C35H28F4N4O3.C26H21F4N3O2.C8H8N2O2.CH4/c36-26-5-3-22(4-6-26)29-17-23(32-30(37)18-25(20-42-32)34(45)43-13-11-35(38,39)12-14-43)15-24-16-28(46-33(24)29)9-8-27(44)7-1-21-2-10-31(40)41-19-21;27-19-3-1-15(2-4-19)21-11-16(9-17-10-20(13-31)35-24(17)21)23-22(28)12-18(14-32-23)25(34)33-7-5-26(29,30)6-8-33;9-7-3-1-6(5-10-7)2-4-8(11)12;/h1-7,10,15-20H,8-9,11-14H2,(H2,40,41);1-4,9-12,14H,5-8,13,31H2;1-5H,(H2,9,10)(H,11,12);1H4/b7-1+;;4-2+;.

What are the key properties of [6-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-5-fluoro-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;methane?

[6-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-5-fluoro-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;methane has a molecular weight of 1292.30 g/mol, XLogP of 14.67, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-5-fluoro-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;methane is sourced from PubChem (CID 157195322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).