(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3,3-difluoroazetidine;tert-butyl N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate;[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;3,3-difluoroazetidine;hydrochloride

C113H112BBr2Cl6F10N13O23S5 — CID 161156002

About (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3,3-difluoroazetidine;tert-butyl N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate;[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;3,3-difluoroazetidine;hydrochloride

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3,3-difluoroazetidine;tert-butyl N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate;[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;3,3-difluoroazetidine;hydrochloride (PubChem CID 161156002) has the molecular formula C113H112BBr2Cl6F10N13O23S5 and a molecular weight of 2753.86 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3,3-difluoroazetidine;tert-butyl N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate;[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;3,3-difluoroazetidine;hydrochloride.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3,3-difluoroazetidine;tert-butyl N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate;[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;3,3-difluoroazetidine;hydrochloride
• PubChem CID: 161156002
• Molecular Formula: C113H112BBr2Cl6F10N13O23S5
• Molecular Weight: 2753.86 g/mol
• Exact Mass: 2747.30
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3,3-difluoroazetidine;tert-butyl N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate;[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;3,3-difluoroazetidine;hydrochloride
• SMILES: CC(C)(C)OC(=O)NCc1cc2cc(-c3ccc(S(=O)(=O)N4CC(F)(F)C4)cc3)cc(Cl)c2o1.CC(C)(C)OC(=O)NCc1cc2cc(B3OC(C)(C)C(C)(C)O3)cc(Cl)c2o1.Cl.FC1(F)CNC1.NCc1cc2cc(-c3ccc(S(=O)(=O)N4CC(F)(F)C4)cc3)cc(Cl)c2o1.Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(S(=O)(=O)N5CC(F)(F)C5)cc4)cc(Cl)c3o2)cn1.Nc1ccc(/C=C/C(=O)O)cn1.O=S(=O)(Cl)c1ccc(Br)cc1.O=S(=O)(c1ccc(Br)cc1)N1CC(F)(F)C1
• InChI: InChI=1S/C26H21ClF2N4O4S.C23H23ClF2N2O5S.C20H27BClNO5.C18H15ClF2N2O3S.C9H8BrF2NO2S.C8H8N2O2.C6H4BrClO2S.C3H5F2N.ClH/c27-22-11-18(17-3-5-21(6-4-17)38(35,36)33-14-26(28,29)15-33)9-19-10-20(37-25(19)22)13-32-24(34)8-2-16-1-7-23(30)31-12-16;1-22(2,3)33-21(29)27-11-17-9-16-8-15(10-19(24)20(16)32-17)14-4-6-18(7-5-14)34(30,31)28-12-23(25,26)13-28;1-18(2,3)26-17(24)23-11-14-9-12-8-13(10-15(22)16(12)25-14)21-27-19(4,5)20(6,7)28-21;19-16-7-12(5-13-6-14(8-22)26-17(13)16)11-1-3-15(4-2-11)27(24,25)23-9-18(20,21)10-23;10-7-1-3-8(4-2-7)16(14,15)13-5-9(11,12)6-13;9-7-3-1-6(5-10-7)2-4-8(11)12;7-5-1-3-6(4-2-5)11(8,9)10;4-3(5)1-6-2-3;/h1-12H,13-15H2,(H2,30,31)(H,32,34);4-10H,11-13H2,1-3H3,(H,27,29);8-10H,11H2,1-7H3,(H,23,24);1-7H,8-10,22H2;1-4H,5-6H2;1-5H,(H2,9,10)(H,11,12);1-4H;6H,1-2H2;1H/b8-2+;;;;;4-2+
• InChIKey: RNUSNQIYDNJYKX-XWDNEAIKSA-N
• XLogP: 24.25
• TPSA: 513.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2753.86
LogP ≤ 5	24.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3,3-difluoroazetidine;tert-butyl N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate;[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;3,3-difluoroazetidine;hydrochloride?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3,3-difluoroazetidine;tert-butyl N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate;[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;3,3-difluoroazetidine;hydrochloride (CID 161156002) is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3,3-difluoroazetidine;tert-butyl N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate;[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;3,3-difluoroazetidine;hydrochloride.

What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3,3-difluoroazetidine;tert-butyl N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate;[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;3,3-difluoroazetidine;hydrochloride?

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3,3-difluoroazetidine;tert-butyl N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate;[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;3,3-difluoroazetidine;hydrochloride is CC(C)(C)OC(=O)NCc1cc2cc(-c3ccc(S(=O)(=O)N4CC(F)(F)C4)cc3)cc(Cl)c2o1.CC(C)(C)OC(=O)NCc1cc2cc(B3OC(C)(C)C(C)(C)O3)cc(Cl)c2o1.Cl.FC1(F)CNC1.NCc1cc2cc(-c3ccc(S(=O)(=O)N4CC(F)(F)C4)cc3)cc(Cl)c2o1.Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(S(=O)(=O)N5CC(F)(F)C5)cc4)cc(Cl)c3o2)cn1.Nc1ccc(/C=C/C(=O)O)cn1.O=S(=O)(Cl)c1ccc(Br)cc1.O=S(=O)(c1ccc(Br)cc1)N1CC(F)(F)C1.

What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3,3-difluoroazetidine;tert-butyl N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate;[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;3,3-difluoroazetidine;hydrochloride?

The InChIKey is RNUSNQIYDNJYKX-XWDNEAIKSA-N. The full InChI is InChI=1S/C26H21ClF2N4O4S.C23H23ClF2N2O5S.C20H27BClNO5.C18H15ClF2N2O3S.C9H8BrF2NO2S.C8H8N2O2.C6H4BrClO2S.C3H5F2N.ClH/c27-22-11-18(17-3-5-21(6-4-17)38(35,36)33-14-26(28,29)15-33)9-19-10-20(37-25(19)22)13-32-24(34)8-2-16-1-7-23(30)31-12-16;1-22(2,3)33-21(29)27-11-17-9-16-8-15(10-19(24)20(16)32-17)14-4-6-18(7-5-14)34(30,31)28-12-23(25,26)13-28;1-18(2,3)26-17(24)23-11-14-9-12-8-13(10-15(22)16(12)25-14)21-27-19(4,5)20(6,7)28-21;19-16-7-12(5-13-6-14(8-22)26-17(13)16)11-1-3-15(4-2-11)27(24,25)23-9-18(20,21)10-23;10-7-1-3-8(4-2-7)16(14,15)13-5-9(11,12)6-13;9-7-3-1-6(5-10-7)2-4-8(11)12;7-5-1-3-6(4-2-5)11(8,9)10;4-3(5)1-6-2-3;/h1-12H,13-15H2,(H2,30,31)(H,32,34);4-10H,11-13H2,1-3H3,(H,27,29);8-10H,11H2,1-7H3,(H,23,24);1-7H,8-10,22H2;1-4H,5-6H2;1-5H,(H2,9,10)(H,11,12);1-4H;6H,1-2H2;1H/b8-2+;;;;;4-2+;;;.

What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3,3-difluoroazetidine;tert-butyl N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate;[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;3,3-difluoroazetidine;hydrochloride?

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3,3-difluoroazetidine;tert-butyl N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate;[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;3,3-difluoroazetidine;hydrochloride has a molecular weight of 2753.86 g/mol, XLogP of 24.25, 24 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;4-bromobenzenesulfonyl chloride;1-(4-bromophenyl)sulfonyl-3,3-difluoroazetidine;tert-butyl N-[[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methyl]carbamate;tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate;[7-chloro-5-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]-1-benzofuran-2-yl]methanamine;3,3-difluoroazetidine;hydrochloride is sourced from PubChem (CID 161156002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).