[4-[2-(aminomethyl)-7-(4-chloro-2-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-chloro-2-fluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[7-(4-chloro-2-fluorophenyl)-2-ethyl-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;(2,4-dichlorophenyl)boronic acid

C128H109BCl8F11N9O13 — CID 163778161

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

[4-[2-(aminomethyl)-7-(4-chloro-2-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-chloro-2-fluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[7-(4-chloro-2-fluorophenyl)-2-ethyl-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;(2,4-dichlorophenyl)boronic acid (PubChem CID 163778161) has the molecular formula C128H109BCl8F11N9O13 and a molecular weight of 2484.74 g/mol. Its IUPAC name is [4-[2-(aminomethyl)-7-(4-chloro-2-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-chloro-2-fluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[7-(4-chloro-2-fluorophenyl)-2-ethyl-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;(2,4-dichlorophenyl)boronic acid.

Molecular Properties

• Compound Name: [4-[2-(aminomethyl)-7-(4-chloro-2-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-chloro-2-fluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[7-(4-chloro-2-fluorophenyl)-2-ethyl-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;(2,4-dichlorophenyl)boronic acid
• PubChem CID: 163778161
• Molecular Formula: C128H109BCl8F11N9O13
• Molecular Weight: 2484.74 g/mol
• Exact Mass: 2479.56
• IUPAC Name: [4-[2-(aminomethyl)-7-(4-chloro-2-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-chloro-2-fluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[7-(4-chloro-2-fluorophenyl)-2-ethyl-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;(2,4-dichlorophenyl)boronic acid
• SMILES: CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(Cl)cc3F)c2o1.CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(Cl)c2o1.ClCCl.NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(Cl)cc3F)c2o1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(-c4ccc(Cl)cc4F)c3o2)cn1.Nc1ccc(/C=C/C(=O)O)cn1.OB(O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C36H29ClF3N3O3.C28H23ClF3NO2.C27H22ClF3N2O2.C22H20ClF2NO2.C8H8N2O2.C6H5BCl2O2.CH2Cl2/c37-27-7-11-30(32(38)20-27)31-19-25(23-3-5-24(6-4-23)35(45)43-15-13-36(39,40)14-16-43)17-26-18-29(46-34(26)31)10-9-28(44)8-1-22-2-12-33(41)42-21-22;1-2-22-14-20-13-19(15-24(26(20)35-22)23-8-7-21(29)16-25(23)30)17-3-5-18(6-4-17)27(34)33-11-9-28(31,32)10-12-33;28-20-5-6-22(24(29)14-20)23-13-18(11-19-12-21(15-32)35-25(19)23)16-1-3-17(4-2-16)26(34)33-9-7-27(30,31)8-10-33;1-2-18-12-17-11-16(13-19(23)20(17)28-18)14-3-5-15(6-4-14)21(27)26-9-7-22(24,25)8-10-26;9-7-3-1-6(5-10-7)2-4-8(11)12;8-4-1-2-5(7(10)11)6(9)3-4;2-1-3/h1-8,11-12,17-21H,9-10,13-16H2,(H2,41,42);3-8,13-16H,2,9-12H2,1H3;1-6,11-14H,7-10,15,32H2;3-6,11-13H,2,7-10H2,1H3;1-5H,(H2,9,10)(H,11,12);1-3,10-11H;1H2/b8-1+;;;;4-2+
• InChIKey: MMHHNKBHJLICGS-JYKUODNUSA-N
• XLogP: 32.55
• TPSA: 332.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2484.74
LogP ≤ 5	32.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[2-(aminomethyl)-7-(4-chloro-2-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-chloro-2-fluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[7-(4-chloro-2-fluorophenyl)-2-ethyl-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;(2,4-dichlorophenyl)boronic acid (CID 163778161) is [4-[2-(aminomethyl)-7-(4-chloro-2-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-chloro-2-fluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[7-(4-chloro-2-fluorophenyl)-2-ethyl-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;(2,4-dichlorophenyl)boronic acid.

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

The canonical SMILES for [4-[2-(aminomethyl)-7-(4-chloro-2-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-chloro-2-fluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[7-(4-chloro-2-fluorophenyl)-2-ethyl-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;(2,4-dichlorophenyl)boronic acid is CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(Cl)cc3F)c2o1.CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(Cl)c2o1.ClCCl.NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(Cl)cc3F)c2o1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(-c4ccc(Cl)cc4F)c3o2)cn1.Nc1ccc(/C=C/C(=O)O)cn1.OB(O)c1ccc(Cl)cc1Cl.

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

The InChIKey is MMHHNKBHJLICGS-JYKUODNUSA-N. The full InChI is InChI=1S/C36H29ClF3N3O3.C28H23ClF3NO2.C27H22ClF3N2O2.C22H20ClF2NO2.C8H8N2O2.C6H5BCl2O2.CH2Cl2/c37-27-7-11-30(32(38)20-27)31-19-25(23-3-5-24(6-4-23)35(45)43-15-13-36(39,40)14-16-43)17-26-18-29(46-34(26)31)10-9-28(44)8-1-22-2-12-33(41)42-21-22;1-2-22-14-20-13-19(15-24(26(20)35-22)23-8-7-21(29)16-25(23)30)17-3-5-18(6-4-17)27(34)33-11-9-28(31,32)10-12-33;28-20-5-6-22(24(29)14-20)23-13-18(11-19-12-21(15-32)35-25(19)23)16-1-3-17(4-2-16)26(34)33-9-7-27(30,31)8-10-33;1-2-18-12-17-11-16(13-19(23)20(17)28-18)14-3-5-15(6-4-14)21(27)26-9-7-22(24,25)8-10-26;9-7-3-1-6(5-10-7)2-4-8(11)12;8-4-1-2-5(7(10)11)6(9)3-4;2-1-3/h1-8,11-12,17-21H,9-10,13-16H2,(H2,41,42);3-8,13-16H,2,9-12H2,1H3;1-6,11-14H,7-10,15,32H2;3-6,11-13H,2,7-10H2,1H3;1-5H,(H2,9,10)(H,11,12);1-3,10-11H;1H2/b8-1+;;;;4-2+;;.

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

[4-[2-(aminomethyl)-7-(4-chloro-2-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-chloro-2-fluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[7-(4-chloro-2-fluorophenyl)-2-ethyl-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;(2,4-dichlorophenyl)boronic acid has a molecular weight of 2484.74 g/mol, XLogP of 32.55, 22 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(aminomethyl)-7-(4-chloro-2-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-chloro-2-fluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-[7-(4-chloro-2-fluorophenyl)-2-ethyl-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;(2,4-dichlorophenyl)boronic acid is sourced from PubChem (CID 163778161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).