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

C123H114BCl3F11N17O14 — CID 158391113

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

[6-[2-(aminomethyl)-7-pyridin-4-yl-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;[6-(7-chloro-2-ethyl-1-benzofuran-5-yl)-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;(4,4-difluoropiperidin-1-yl)-[6-(2-ethyl-7-pyridin-4-yl-1-benzofuran-5-yl)-3-pyridinyl]methanone;methane;pyridin-4-ylboronic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 158391113) has the molecular formula C123H114BCl3F11N17O14 and a molecular weight of 2380.52 g/mol. Its IUPAC name is [6-[2-(aminomethyl)-7-pyridin-4-yl-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;[6-(7-chloro-2-ethyl-1-benzofuran-5-yl)-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;(4,4-difluoropiperidin-1-yl)-[6-(2-ethyl-7-pyridin-4-yl-1-benzofuran-5-yl)-3-pyridinyl]methanone;methane;pyridin-4-ylboronic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: [6-[2-(aminomethyl)-7-pyridin-4-yl-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;[6-(7-chloro-2-ethyl-1-benzofuran-5-yl)-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;(4,4-difluoropiperidin-1-yl)-[6-(2-ethyl-7-pyridin-4-yl-1-benzofuran-5-yl)-3-pyridinyl]methanone;methane;pyridin-4-ylboronic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158391113
• Molecular Formula: C123H114BCl3F11N17O14
• Molecular Weight: 2380.52 g/mol
• Exact Mass: 2377.77
• IUPAC Name: [6-[2-(aminomethyl)-7-pyridin-4-yl-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;[6-(7-chloro-2-ethyl-1-benzofuran-5-yl)-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;(4,4-difluoropiperidin-1-yl)-[6-(2-ethyl-7-pyridin-4-yl-1-benzofuran-5-yl)-3-pyridinyl]methanone;methane;pyridin-4-ylboronic acid;2,2,2-trifluoroacetaldehyde
• SMILES: C.CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(-c3ccncc3)c2o1.CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(Cl)c2o1.ClCCl.NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(-c3ccncc3)c2o1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4ccncc4)c3o2)cn1.Nc1ccc(/C=C/C(=O)O)cn1.O=CC(F)(F)F.OB(O)c1ccncc1
• InChI: InChI=1S/C34H29F2N5O3.C26H23F2N3O2.C25H22F2N4O2.C21H19ClF2N2O2.C8H8N2O2.C5H6BNO2.C2HF3O.CH2Cl2.CH4/c35-34(36)11-15-41(16-12-34)33(43)24-3-7-30(39-21-24)25-17-26-18-28(44-32(26)29(19-25)23-9-13-38-14-10-23)6-5-27(42)4-1-22-2-8-31(37)40-20-22;1-2-21-14-20-13-19(15-22(24(20)33-21)17-5-9-29-10-6-17)23-4-3-18(16-30-23)25(32)31-11-7-26(27,28)8-12-31;26-25(27)5-9-31(10-6-25)24(32)17-1-2-22(30-15-17)18-11-19-12-20(14-28)33-23(19)21(13-18)16-3-7-29-8-4-16;1-2-16-10-15-9-14(11-17(22)19(15)28-16)18-4-3-13(12-25-18)20(27)26-7-5-21(23,24)6-8-26;9-7-3-1-6(5-10-7)2-4-8(11)12;8-6(9)5-1-3-7-4-2-5;3-2(4,5)1-6;2-1-3;/h1-4,7-10,13-14,17-21H,5-6,11-12,15-16H2,(H2,37,40);3-6,9-10,13-16H,2,7-8,11-12H2,1H3;1-4,7-8,11-13,15H,5-6,9-10,14,28H2;3-4,9-12H,2,5-8H2,1H3;1-5H,(H2,9,10)(H,11,12);1-4,8-9H;1H;1H2;1H4/b4-1+;;;;4-2+
• InChIKey: GWYZTQYWYUXTLW-AEPPBPJFSA-N
• XLogP: 25.41
• TPSA: 452.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2380.52
LogP ≤ 5	25.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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'}

Frequently Asked Questions

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

The IUPAC name of [6-[2-(aminomethyl)-7-pyridin-4-yl-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;[6-(7-chloro-2-ethyl-1-benzofuran-5-yl)-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;(4,4-difluoropiperidin-1-yl)-[6-(2-ethyl-7-pyridin-4-yl-1-benzofuran-5-yl)-3-pyridinyl]methanone;methane;pyridin-4-ylboronic acid;2,2,2-trifluoroacetaldehyde (CID 158391113) is [6-[2-(aminomethyl)-7-pyridin-4-yl-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;[6-(7-chloro-2-ethyl-1-benzofuran-5-yl)-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;(4,4-difluoropiperidin-1-yl)-[6-(2-ethyl-7-pyridin-4-yl-1-benzofuran-5-yl)-3-pyridinyl]methanone;methane;pyridin-4-ylboronic acid;2,2,2-trifluoroacetaldehyde.

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

The canonical SMILES for [6-[2-(aminomethyl)-7-pyridin-4-yl-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;[6-(7-chloro-2-ethyl-1-benzofuran-5-yl)-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;(4,4-difluoropiperidin-1-yl)-[6-(2-ethyl-7-pyridin-4-yl-1-benzofuran-5-yl)-3-pyridinyl]methanone;methane;pyridin-4-ylboronic acid;2,2,2-trifluoroacetaldehyde is C.CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(-c3ccncc3)c2o1.CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(Cl)c2o1.ClCCl.NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(-c3ccncc3)c2o1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4ccncc4)c3o2)cn1.Nc1ccc(/C=C/C(=O)O)cn1.O=CC(F)(F)F.OB(O)c1ccncc1.

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

The InChIKey is GWYZTQYWYUXTLW-AEPPBPJFSA-N. The full InChI is InChI=1S/C34H29F2N5O3.C26H23F2N3O2.C25H22F2N4O2.C21H19ClF2N2O2.C8H8N2O2.C5H6BNO2.C2HF3O.CH2Cl2.CH4/c35-34(36)11-15-41(16-12-34)33(43)24-3-7-30(39-21-24)25-17-26-18-28(44-32(26)29(19-25)23-9-13-38-14-10-23)6-5-27(42)4-1-22-2-8-31(37)40-20-22;1-2-21-14-20-13-19(15-22(24(20)33-21)17-5-9-29-10-6-17)23-4-3-18(16-30-23)25(32)31-11-7-26(27,28)8-12-31;26-25(27)5-9-31(10-6-25)24(32)17-1-2-22(30-15-17)18-11-19-12-20(14-28)33-23(19)21(13-18)16-3-7-29-8-4-16;1-2-16-10-15-9-14(11-17(22)19(15)28-16)18-4-3-13(12-25-18)20(27)26-7-5-21(23,24)6-8-26;9-7-3-1-6(5-10-7)2-4-8(11)12;8-6(9)5-1-3-7-4-2-5;3-2(4,5)1-6;2-1-3;/h1-4,7-10,13-14,17-21H,5-6,11-12,15-16H2,(H2,37,40);3-6,9-10,13-16H,2,7-8,11-12H2,1H3;1-4,7-8,11-13,15H,5-6,9-10,14,28H2;3-4,9-12H,2,5-8H2,1H3;1-5H,(H2,9,10)(H,11,12);1-4,8-9H;1H;1H2;1H4/b4-1+;;;;4-2+;;;;.

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

[6-[2-(aminomethyl)-7-pyridin-4-yl-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;[6-(7-chloro-2-ethyl-1-benzofuran-5-yl)-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;(4,4-difluoropiperidin-1-yl)-[6-(2-ethyl-7-pyridin-4-yl-1-benzofuran-5-yl)-3-pyridinyl]methanone;methane;pyridin-4-ylboronic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 2380.52 g/mol, XLogP of 25.41, 22 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(aminomethyl)-7-pyridin-4-yl-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;[6-(7-chloro-2-ethyl-1-benzofuran-5-yl)-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;dichloromethane;(4,4-difluoropiperidin-1-yl)-[6-(2-ethyl-7-pyridin-4-yl-1-benzofuran-5-yl)-3-pyridinyl]methanone;methane;pyridin-4-ylboronic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158391113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).