[4-[2-(aminomethyl)-7-(1-benzofuran-2-yl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-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;1-benzofuran-2-ylboronic acid;[4-[7-(1-benzofuran-2-yl)-2-ethyl-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;methane

C137H121BCl3F8N9O17 — CID 158243771

About [4-[2-(aminomethyl)-7-(1-benzofuran-2-yl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-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;1-benzofuran-2-ylboronic acid;[4-[7-(1-benzofuran-2-yl)-2-ethyl-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;methane

[4-[2-(aminomethyl)-7-(1-benzofuran-2-yl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-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;1-benzofuran-2-ylboronic acid;[4-[7-(1-benzofuran-2-yl)-2-ethyl-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;methane (PubChem CID 158243771) has the molecular formula C137H121BCl3F8N9O17 and a molecular weight of 2434.68 g/mol. Its IUPAC name is [4-[2-(aminomethyl)-7-(1-benzofuran-2-yl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-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;1-benzofuran-2-ylboronic acid;[4-[7-(1-benzofuran-2-yl)-2-ethyl-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;methane.

Molecular Properties

• Compound Name: [4-[2-(aminomethyl)-7-(1-benzofuran-2-yl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-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;1-benzofuran-2-ylboronic acid;[4-[7-(1-benzofuran-2-yl)-2-ethyl-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;methane
• PubChem CID: 158243771
• Molecular Formula: C137H121BCl3F8N9O17
• Molecular Weight: 2434.68 g/mol
• Exact Mass: 2431.79
• IUPAC Name: [4-[2-(aminomethyl)-7-(1-benzofuran-2-yl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-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;1-benzofuran-2-ylboronic acid;[4-[7-(1-benzofuran-2-yl)-2-ethyl-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;methane
• SMILES: C.CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3cc4ccccc4o3)c2o1.CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(Cl)c2o1.ClCCl.NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3cc4ccccc4o3)c2o1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(-c4cc5ccccc5o4)c3o2)cn1.Nc1ccc(/C=C/C(=O)O)cn1.OB(O)c1cc2ccccc2o1
• InChI: InChI=1S/C38H31F2N3O4.C30H25F2NO3.C29H24F2N2O3.C22H20ClF2NO2.C8H7BO3.C8H8N2O2.CH2Cl2.CH4/c39-38(40)15-17-43(18-16-38)37(45)26-9-7-25(8-10-26)28-19-29-20-31(13-12-30(44)11-5-24-6-14-35(41)42-23-24)46-36(29)32(21-28)34-22-27-3-1-2-4-33(27)47-34;1-2-24-16-23-15-22(17-25(28(23)35-24)27-18-21-5-3-4-6-26(21)36-27)19-7-9-20(10-8-19)29(34)33-13-11-30(31,32)12-14-33;30-29(31)9-11-33(12-10-29)28(34)19-7-5-18(6-8-19)21-13-22-14-23(17-32)35-27(22)24(15-21)26-16-20-3-1-2-4-25(20)36-26;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;10-9(11)8-5-6-3-1-2-4-7(6)12-8;9-7-3-1-6(5-10-7)2-4-8(11)12;2-1-3;/h1-11,14,19-23H,12-13,15-18H2,(H2,41,42);3-10,15-18H,2,11-14H2,1H3;1-8,13-16H,9-12,17,32H2;3-6,11-13H,2,7-10H2,1H3;1-5,10-11H;1-5H,(H2,9,10)(H,11,12);1H2;1H4/b11-5+;;;;;4-2+
• InChIKey: GFWIAKHKNMSCGS-QLFULZDMSA-N
• XLogP: 32.49
• TPSA: 385.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2434.68
LogP ≤ 5	32.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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-(1-benzofuran-2-yl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-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;1-benzofuran-2-ylboronic acid;[4-[7-(1-benzofuran-2-yl)-2-ethyl-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;methane?

The IUPAC name of [4-[2-(aminomethyl)-7-(1-benzofuran-2-yl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-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;1-benzofuran-2-ylboronic acid;[4-[7-(1-benzofuran-2-yl)-2-ethyl-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;methane (CID 158243771) is [4-[2-(aminomethyl)-7-(1-benzofuran-2-yl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-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;1-benzofuran-2-ylboronic acid;[4-[7-(1-benzofuran-2-yl)-2-ethyl-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;methane.

What is the SMILES notation for [4-[2-(aminomethyl)-7-(1-benzofuran-2-yl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-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;1-benzofuran-2-ylboronic acid;[4-[7-(1-benzofuran-2-yl)-2-ethyl-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;methane?

The canonical SMILES for [4-[2-(aminomethyl)-7-(1-benzofuran-2-yl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-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;1-benzofuran-2-ylboronic acid;[4-[7-(1-benzofuran-2-yl)-2-ethyl-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;methane is C.CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3cc4ccccc4o3)c2o1.CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(Cl)c2o1.ClCCl.NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3cc4ccccc4o3)c2o1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(-c4cc5ccccc5o4)c3o2)cn1.Nc1ccc(/C=C/C(=O)O)cn1.OB(O)c1cc2ccccc2o1.

What is the InChIKey of [4-[2-(aminomethyl)-7-(1-benzofuran-2-yl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-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;1-benzofuran-2-ylboronic acid;[4-[7-(1-benzofuran-2-yl)-2-ethyl-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;methane?

The InChIKey is GFWIAKHKNMSCGS-QLFULZDMSA-N. The full InChI is InChI=1S/C38H31F2N3O4.C30H25F2NO3.C29H24F2N2O3.C22H20ClF2NO2.C8H7BO3.C8H8N2O2.CH2Cl2.CH4/c39-38(40)15-17-43(18-16-38)37(45)26-9-7-25(8-10-26)28-19-29-20-31(13-12-30(44)11-5-24-6-14-35(41)42-23-24)46-36(29)32(21-28)34-22-27-3-1-2-4-33(27)47-34;1-2-24-16-23-15-22(17-25(28(23)35-24)27-18-21-5-3-4-6-26(21)36-27)19-7-9-20(10-8-19)29(34)33-13-11-30(31,32)12-14-33;30-29(31)9-11-33(12-10-29)28(34)19-7-5-18(6-8-19)21-13-22-14-23(17-32)35-27(22)24(15-21)26-16-20-3-1-2-4-25(20)36-26;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;10-9(11)8-5-6-3-1-2-4-7(6)12-8;9-7-3-1-6(5-10-7)2-4-8(11)12;2-1-3;/h1-11,14,19-23H,12-13,15-18H2,(H2,41,42);3-10,15-18H,2,11-14H2,1H3;1-8,13-16H,9-12,17,32H2;3-6,11-13H,2,7-10H2,1H3;1-5,10-11H;1-5H,(H2,9,10)(H,11,12);1H2;1H4/b11-5+;;;;;4-2+;;.

What are the key properties of [4-[2-(aminomethyl)-7-(1-benzofuran-2-yl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-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;1-benzofuran-2-ylboronic acid;[4-[7-(1-benzofuran-2-yl)-2-ethyl-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;methane?

[4-[2-(aminomethyl)-7-(1-benzofuran-2-yl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-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;1-benzofuran-2-ylboronic acid;[4-[7-(1-benzofuran-2-yl)-2-ethyl-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;methane has a molecular weight of 2434.68 g/mol, XLogP of 32.49, 22 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(aminomethyl)-7-(1-benzofuran-2-yl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-(1-benzofuran-2-yl)-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;1-benzofuran-2-ylboronic acid;[4-[7-(1-benzofuran-2-yl)-2-ethyl-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;[4-(7-chloro-2-ethyl-1-benzofuran-5-yl)phenyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;methane is sourced from PubChem (CID 158243771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).