[6-[2-(aminomethyl)-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluorocyclohexyl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluorocyclohexanecarbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;(4,4-difluoropiperidin-1-yl)-[6-[2-ethyl-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]methanone

C87H77Cl2F6N15O12 — CID 158137960

About [6-[2-(aminomethyl)-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluorocyclohexyl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluorocyclohexanecarbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;(4,4-difluoropiperidin-1-yl)-[6-[2-ethyl-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]methanone

[6-[2-(aminomethyl)-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluorocyclohexyl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluorocyclohexanecarbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;(4,4-difluoropiperidin-1-yl)-[6-[2-ethyl-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]methanone (PubChem CID 158137960) has the molecular formula C87H77Cl2F6N15O12 and a molecular weight of 1709.56 g/mol. Its IUPAC name is [6-[2-(aminomethyl)-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluorocyclohexyl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluorocyclohexanecarbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;(4,4-difluoropiperidin-1-yl)-[6-[2-ethyl-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [6-[2-(aminomethyl)-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluorocyclohexyl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluorocyclohexanecarbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;(4,4-difluoropiperidin-1-yl)-[6-[2-ethyl-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]methanone
• PubChem CID: 158137960
• Molecular Formula: C87H77Cl2F6N15O12
• Molecular Weight: 1709.56 g/mol
• Exact Mass: 1707.52
• IUPAC Name: [6-[2-(aminomethyl)-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluorocyclohexyl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluorocyclohexanecarbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;(4,4-difluoropiperidin-1-yl)-[6-[2-ethyl-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]methanone
• SMILES: CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(-c3nnco3)c2o1.ClCCl.NCc1cc2cc(-c3ccc(C(=O)C4CCC(F)(F)CC4)cn3)cc(-c3nnco3)c2o1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)C5CCC(F)(F)CC5)cn4)cc(-c4nnco4)c3o2)cn1.Nc1ccc(/C=C/C(=O)O)cn1
• InChI: InChI=1S/C32H27F2N5O4.2C23H20F2N4O3.C8H8N2O2.CH2Cl2/c33-32(34)11-9-20(10-12-32)29(41)21-3-7-27(36-17-21)22-13-23-14-25(43-30(23)26(15-22)31-39-38-18-42-31)6-5-24(40)4-1-19-2-8-28(35)37-16-19;24-23(25)5-3-13(4-6-23)20(30)14-1-2-19(27-11-14)15-7-16-8-17(10-26)32-21(16)18(9-15)22-29-28-12-31-22;1-2-17-10-16-9-15(11-18(20(16)32-17)21-28-27-13-31-21)19-4-3-14(12-26-19)22(30)29-7-5-23(24,25)6-8-29;9-7-3-1-6(5-10-7)2-4-8(11)12;2-1-3/h1-4,7-8,13-18,20H,5-6,9-12H2,(H2,35,37);1-2,7-9,11-13H,3-6,10,26H2;3-4,9-13H,2,5-8H2,1H3;1-5H,(H2,9,10)(H,11,12);1H2/b4-1+;;;4-2+
• InChIKey: FTOUIDHIMXACMJ-WJXFSLMTSA-N
• XLogP: 18.92
• TPSA: 407.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1709.56
LogP ≤ 5	18.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[2-(aminomethyl)-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluorocyclohexyl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluorocyclohexanecarbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;(4,4-difluoropiperidin-1-yl)-[6-[2-ethyl-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]methanone?

The IUPAC name of [6-[2-(aminomethyl)-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluorocyclohexyl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluorocyclohexanecarbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;(4,4-difluoropiperidin-1-yl)-[6-[2-ethyl-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]methanone (CID 158137960) is [6-[2-(aminomethyl)-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluorocyclohexyl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluorocyclohexanecarbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;(4,4-difluoropiperidin-1-yl)-[6-[2-ethyl-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]methanone.

What is the SMILES notation for [6-[2-(aminomethyl)-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluorocyclohexyl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluorocyclohexanecarbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;(4,4-difluoropiperidin-1-yl)-[6-[2-ethyl-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]methanone?

The canonical SMILES for [6-[2-(aminomethyl)-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluorocyclohexyl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluorocyclohexanecarbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;(4,4-difluoropiperidin-1-yl)-[6-[2-ethyl-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]methanone is CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(-c3nnco3)c2o1.ClCCl.NCc1cc2cc(-c3ccc(C(=O)C4CCC(F)(F)CC4)cn3)cc(-c3nnco3)c2o1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)C5CCC(F)(F)CC5)cn4)cc(-c4nnco4)c3o2)cn1.Nc1ccc(/C=C/C(=O)O)cn1.

What is the InChIKey of [6-[2-(aminomethyl)-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluorocyclohexyl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluorocyclohexanecarbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;(4,4-difluoropiperidin-1-yl)-[6-[2-ethyl-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]methanone?

The InChIKey is FTOUIDHIMXACMJ-WJXFSLMTSA-N. The full InChI is InChI=1S/C32H27F2N5O4.2C23H20F2N4O3.C8H8N2O2.CH2Cl2/c33-32(34)11-9-20(10-12-32)29(41)21-3-7-27(36-17-21)22-13-23-14-25(43-30(23)26(15-22)31-39-38-18-42-31)6-5-24(40)4-1-19-2-8-28(35)37-16-19;24-23(25)5-3-13(4-6-23)20(30)14-1-2-19(27-11-14)15-7-16-8-17(10-26)32-21(16)18(9-15)22-29-28-12-31-22;1-2-17-10-16-9-15(11-18(20(16)32-17)21-28-27-13-31-21)19-4-3-14(12-26-19)22(30)29-7-5-23(24,25)6-8-29;9-7-3-1-6(5-10-7)2-4-8(11)12;2-1-3/h1-4,7-8,13-18,20H,5-6,9-12H2,(H2,35,37);1-2,7-9,11-13H,3-6,10,26H2;3-4,9-13H,2,5-8H2,1H3;1-5H,(H2,9,10)(H,11,12);1H2/b4-1+;;;4-2+;.

What are the key properties of [6-[2-(aminomethyl)-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluorocyclohexyl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluorocyclohexanecarbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;(4,4-difluoropiperidin-1-yl)-[6-[2-ethyl-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]methanone?

[6-[2-(aminomethyl)-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluorocyclohexyl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluorocyclohexanecarbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;(4,4-difluoropiperidin-1-yl)-[6-[2-ethyl-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]methanone has a molecular weight of 1709.56 g/mol, XLogP of 18.92, 20 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(aminomethyl)-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluorocyclohexyl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluorocyclohexanecarbonyl)-2-pyridinyl]-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;dichloromethane;(4,4-difluoropiperidin-1-yl)-[6-[2-ethyl-7-(1,3,4-oxadiazol-2-yl)-1-benzofuran-5-yl]-3-pyridinyl]methanone is sourced from PubChem (CID 158137960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).