[4-[2-(aminomethyl)-7-(2,4-difluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanethione;(E)-1-(6-amino-3-pyridinyl)-5-[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl N-[[7-chloro-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;dichloromethane;(2,4-difluorophenyl)boronic acid

C168H153BCl3F20N13O18S3 — CID 158906731

About [4-[2-(aminomethyl)-7-(2,4-difluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanethione;(E)-1-(6-amino-3-pyridinyl)-5-[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl N-[[7-chloro-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;dichloromethane;(2,4-difluorophenyl)boronic acid

[4-[2-(aminomethyl)-7-(2,4-difluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanethione;(E)-1-(6-amino-3-pyridinyl)-5-[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl N-[[7-chloro-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;dichloromethane;(2,4-difluorophenyl)boronic acid (PubChem CID 158906731) has the molecular formula C168H153BCl3F20N13O18S3 and a molecular weight of 3235.48 g/mol. Its IUPAC name is [4-[2-(aminomethyl)-7-(2,4-difluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanethione;(E)-1-(6-amino-3-pyridinyl)-5-[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl N-[[7-chloro-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;dichloromethane;(2,4-difluorophenyl)boronic acid.

Molecular Properties

• Compound Name: [4-[2-(aminomethyl)-7-(2,4-difluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanethione;(E)-1-(6-amino-3-pyridinyl)-5-[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl N-[[7-chloro-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;dichloromethane;(2,4-difluorophenyl)boronic acid
• PubChem CID: 158906731
• Molecular Formula: C168H153BCl3F20N13O18S3
• Molecular Weight: 3235.48 g/mol
• Exact Mass: 3231.95
• IUPAC Name: [4-[2-(aminomethyl)-7-(2,4-difluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanethione;(E)-1-(6-amino-3-pyridinyl)-5-[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl N-[[7-chloro-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;dichloromethane;(2,4-difluorophenyl)boronic acid
• SMILES: CC(C)(C)OC(=O)NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3F)c2o1.CC(C)(C)OC(=O)NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(Cl)c2o1.CC(C)(C)OC(=O)NCc1cc2cc(-c3ccc(C(=S)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3F)c2o1.ClCCl.NCc1cc2cc(-c3ccc(C(=S)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3F)c2o1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=S)N5CCC(F)(F)CC5)cc4)cc(-c4ccc(F)cc4F)c3o2)cn1.Nc1ccc(/C=C/C(=O)O)cn1.OB(O)c1ccc(F)cc1F
• InChI: InChI=1S/C36H29F4N3O2S.C32H30F4N2O4.C32H30F4N2O3S.C27H22F4N2OS.C26H27ClF2N2O4.C8H8N2O2.C6H5BF2O2.CH2Cl2/c37-27-7-11-30(32(38)20-27)31-19-25(23-3-5-24(6-4-23)35(46)43-15-13-36(39,40)14-16-43)17-26-18-29(45-34(26)31)10-9-28(44)8-1-22-2-12-33(41)42-21-22;1-31(2,3)42-30(40)37-18-24-15-22-14-21(16-26(28(22)41-24)25-9-8-23(33)17-27(25)34)19-4-6-20(7-5-19)29(39)38-12-10-32(35,36)11-13-38;1-31(2,3)41-30(39)37-18-24-15-22-14-21(16-26(28(22)40-24)25-9-8-23(33)17-27(25)34)19-4-6-20(7-5-19)29(42)38-12-10-32(35,36)11-13-38;28-20-5-6-22(24(29)14-20)23-13-18(11-19-12-21(15-32)34-25(19)23)16-1-3-17(4-2-16)26(35)33-9-7-27(30,31)8-10-33;1-25(2,3)35-24(33)30-15-20-13-19-12-18(14-21(27)22(19)34-20)16-4-6-17(7-5-16)23(32)31-10-8-26(28,29)9-11-31;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);4-9,14-17H,10-13,18H2,1-3H3,(H,37,40);4-9,14-17H,10-13,18H2,1-3H3,(H,37,39);1-6,11-14H,7-10,15,32H2;4-7,12-14H,8-11,15H2,1-3H3,(H,30,33);1-5H,(H2,9,10)(H,11,12);1-3,10-11H;1H2/b8-1+;;;;;4-2+
• InChIKey: JGDGGQYNBSBFNR-TYXSTCMHSA-N
• XLogP: 40.45
• TPSA: 429.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 29
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3235.48
LogP ≤ 5	40.45
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(aminomethyl)-7-(2,4-difluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanethione;(E)-1-(6-amino-3-pyridinyl)-5-[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl N-[[7-chloro-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;dichloromethane;(2,4-difluorophenyl)boronic acid?

The IUPAC name of [4-[2-(aminomethyl)-7-(2,4-difluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanethione;(E)-1-(6-amino-3-pyridinyl)-5-[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl N-[[7-chloro-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;dichloromethane;(2,4-difluorophenyl)boronic acid (CID 158906731) is [4-[2-(aminomethyl)-7-(2,4-difluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanethione;(E)-1-(6-amino-3-pyridinyl)-5-[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl N-[[7-chloro-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;dichloromethane;(2,4-difluorophenyl)boronic acid.

What is the SMILES notation for [4-[2-(aminomethyl)-7-(2,4-difluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanethione;(E)-1-(6-amino-3-pyridinyl)-5-[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl N-[[7-chloro-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;dichloromethane;(2,4-difluorophenyl)boronic acid?

The canonical SMILES for [4-[2-(aminomethyl)-7-(2,4-difluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanethione;(E)-1-(6-amino-3-pyridinyl)-5-[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl N-[[7-chloro-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;dichloromethane;(2,4-difluorophenyl)boronic acid is CC(C)(C)OC(=O)NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3F)c2o1.CC(C)(C)OC(=O)NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(Cl)c2o1.CC(C)(C)OC(=O)NCc1cc2cc(-c3ccc(C(=S)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3F)c2o1.ClCCl.NCc1cc2cc(-c3ccc(C(=S)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3F)c2o1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=S)N5CCC(F)(F)CC5)cc4)cc(-c4ccc(F)cc4F)c3o2)cn1.Nc1ccc(/C=C/C(=O)O)cn1.OB(O)c1ccc(F)cc1F.

What is the InChIKey of [4-[2-(aminomethyl)-7-(2,4-difluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanethione;(E)-1-(6-amino-3-pyridinyl)-5-[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl N-[[7-chloro-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;dichloromethane;(2,4-difluorophenyl)boronic acid?

The InChIKey is JGDGGQYNBSBFNR-TYXSTCMHSA-N. The full InChI is InChI=1S/C36H29F4N3O2S.C32H30F4N2O4.C32H30F4N2O3S.C27H22F4N2OS.C26H27ClF2N2O4.C8H8N2O2.C6H5BF2O2.CH2Cl2/c37-27-7-11-30(32(38)20-27)31-19-25(23-3-5-24(6-4-23)35(46)43-15-13-36(39,40)14-16-43)17-26-18-29(45-34(26)31)10-9-28(44)8-1-22-2-12-33(41)42-21-22;1-31(2,3)42-30(40)37-18-24-15-22-14-21(16-26(28(22)41-24)25-9-8-23(33)17-27(25)34)19-4-6-20(7-5-19)29(39)38-12-10-32(35,36)11-13-38;1-31(2,3)41-30(39)37-18-24-15-22-14-21(16-26(28(22)40-24)25-9-8-23(33)17-27(25)34)19-4-6-20(7-5-19)29(42)38-12-10-32(35,36)11-13-38;28-20-5-6-22(24(29)14-20)23-13-18(11-19-12-21(15-32)34-25(19)23)16-1-3-17(4-2-16)26(35)33-9-7-27(30,31)8-10-33;1-25(2,3)35-24(33)30-15-20-13-19-12-18(14-21(27)22(19)34-20)16-4-6-17(7-5-16)23(32)31-10-8-26(28,29)9-11-31;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);4-9,14-17H,10-13,18H2,1-3H3,(H,37,40);4-9,14-17H,10-13,18H2,1-3H3,(H,37,39);1-6,11-14H,7-10,15,32H2;4-7,12-14H,8-11,15H2,1-3H3,(H,30,33);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-(2,4-difluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanethione;(E)-1-(6-amino-3-pyridinyl)-5-[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl N-[[7-chloro-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;dichloromethane;(2,4-difluorophenyl)boronic acid?

[4-[2-(aminomethyl)-7-(2,4-difluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanethione;(E)-1-(6-amino-3-pyridinyl)-5-[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl N-[[7-chloro-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;dichloromethane;(2,4-difluorophenyl)boronic acid has a molecular weight of 3235.48 g/mol, XLogP of 40.45, 29 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(aminomethyl)-7-(2,4-difluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanethione;(E)-1-(6-amino-3-pyridinyl)-5-[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl N-[[7-chloro-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate;dichloromethane;(2,4-difluorophenyl)boronic acid is sourced from PubChem (CID 158906731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).