C97H100B2BrCl5F4N10O12S2Si — CID 161069761
5-bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)-3-methylpyridin-2-amine;5-(4-chlorophenyl)pyridin-2-amine;5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid;2-[(E)-2-ethoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethynyl(trimethyl)silane (PubChem CID 161069761) has the molecular formula C97H100B2BrCl5F4N10O12S2Si and a molecular weight of 2044.93 g/mol. Its IUPAC name is 5-bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)-3-methylpyridin-2-amine;5-(4-chlorophenyl)pyridin-2-amine;5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid;2-[(E)-2-ethoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethynyl(trimethyl)silane.
| Compound Name | 5-bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)-3-methylpyridin-2-amine;5-(4-chlorophenyl)pyridin-2-amine;5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid;2-[(E)-2-ethoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethynyl(trimethyl)silane |
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| PubChem CID | 161069761 |
| Molecular Formula | C97H100B2BrCl5F4N10O12S2Si |
| Molecular Weight | 2044.93 g/mol |
| Exact Mass | 2040.45 |
| IUPAC Name | 5-bromopyridin-2-amine;(4-chlorophenyl)boronic acid;5-(4-chlorophenyl)-3-methylpyridin-2-amine;5-(4-chlorophenyl)pyridin-2-amine;5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid;2-[(E)-2-ethoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethynyl(trimethyl)silane |
| SMILES | C#C[Si](C)(C)C.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)O)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.CCO/C=C/B1OC(C)(C)C(C)(C)O1.Cc1cc(-c2ccc(Cl)cc2)cnc1N.Clc1ccc(-c2cnc3[nH]ccc3c2)cc1.Nc1ccc(-c2ccc(Cl)cc2)cn1.Nc1ccc(Br)cn1.OB(O)c1ccc(Cl)cc1 |
| InChI | InChI=1S/C24H19ClF2N2O3S.C13H9ClN2.C12H11ClN2.C11H9ClN2.C11H12F2O4S.C10H19BO3.C6H6BClO2.C5H5BrN2.C5H10Si/c1-2-9-33(31,32)13-15-5-8-20(26)21(22(15)27)23(30)19-12-29-24-18(19)10-16(11-28-24)14-3-6-17(25)7-4-14;14-12-3-1-9(2-4-12)11-7-10-5-6-15-13(10)16-8-11;1-8-6-10(7-15-12(8)14)9-2-4-11(13)5-3-9;12-10-4-1-8(2-5-10)9-3-6-11(13)14-7-9;1-2-5-18(16,17)6-7-3-4-8(12)9(10(7)13)11(14)15;1-6-12-8-7-11-13-9(2,3)10(4,5)14-11;8-6-3-1-5(2-4-6)7(9)10;6-4-1-2-5(7)8-3-4;1-5-6(2,3)4/h3-8,10-12H,2,9,13H2,1H3,(H,28,29);1-8H,(H,15,16);2-7H,1H3,(H2,14,15);1-7H,(H2,13,14);3-4H,2,5-6H2,1H3,(H,14,15);7-8H,6H2,1-5H3;1-4,9-10H;1-3H,(H2,7,8);1H,2-4H3/b;;;;;8-7+;;; |
| InChIKey | UEMRLFROMPQKES-ZIJPCSCSSA-N |
| XLogP | 22.98 |
| TPSA | 364.89 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 134 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2044.93 |
| LogP ≤ 5 | 22.98 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 19 |
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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