1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-bromo-5-(chloromethyl)pyridine;N-[(5-bromo-1-oxidopyridin-1-ium-3-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylazanium;N-[(5-bromo-3-pyridinyl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;chloroform;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;methyl 5-bromopyridine-3-carboxylate;chloride;dihydrochloride

C₉₆H₈₇BBr₆Cl₇F₆N₁₅O₁₄S — CID 158001067

About 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-bromo-5-(chloromethyl)pyridine;N-[(5-bromo-1-oxidopyridin-1-ium-3-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylazanium;N-[(5-bromo-3-pyridinyl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;chloroform;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;methyl 5-bromopyridine-3-carboxylate;chloride;dihydrochloride

1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-bromo-5-(chloromethyl)pyridine;N-[(5-bromo-1-oxidopyridin-1-ium-3-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylazanium;N-[(5-bromo-3-pyridinyl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;chloroform;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;methyl 5-bromopyridine-3-carboxylate;chloride;dihydrochloride (PubChem CID 158001067) has the molecular formula C₉₆H₈₇BBr₆Cl₇F₆N₁₅O₁₄S and a molecular weight of 2559.30 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-bromo-5-(chloromethyl)pyridine;N-[(5-bromo-1-oxidopyridin-1-ium-3-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylazanium;N-[(5-bromo-3-pyridinyl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;chloroform;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;methyl 5-bromopyridine-3-carboxylate;chloride;dihydrochloride.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-bromo-5-(chloromethyl)pyridine;N-[(5-bromo-1-oxidopyridin-1-ium-3-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylazanium;N-[(5-bromo-3-pyridinyl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;chloroform;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;methyl 5-bromopyridine-3-carboxylate;chloride;dihydrochloride
• PubChem CID: 158001067
• Molecular Formula: C₉₆H₈₇BBr₆Cl₇F₆N₁₅O₁₄S
• Molecular Weight: 2559.30 g/mol
• Exact Mass: 2548.92
• IUPAC Name: 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-bromo-5-(chloromethyl)pyridine;N-[(5-bromo-1-oxidopyridin-1-ium-3-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylazanium;N-[(5-bromo-3-pyridinyl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;chloroform;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;methyl 5-bromopyridine-3-carboxylate;chloride;dihydrochloride
• SMILES: CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)OC1(C)C.COC(=O)c1cncc(Br)c1.Cl.Cl.ClC(Cl)Cl.ClCc1cncc(Br)c1.NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1cc(Br)c[n+]([O-])c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1cncc(Br)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.OCc1cncc(Br)c1.[Cl-].[NH3+]Cc1cncc(Br)c1
• InChI: InChI=1S/C19H21BN2O4S.C19H14BrF2N3O3.C19H14BrF2N3O2.C13H10F2N2O2.C7H6BrNO2.C6H5BrClN.C6H7BrN2.C6H6BrNO.CHCl3.3ClH/c1-18(2)19(3,4)26-20(25-18)16-13-22(17-15(16)11-8-12-21-17)27(23,24)14-9-6-5-7-10-14;20-14-6-13(10-25(28)11-14)8-23-18(26)15-2-1-5-24(19(15)27)9-12-3-4-16(21)17(22)7-12;20-14-6-13(8-23-10-14)9-24-18(26)15-2-1-5-25(19(15)27)11-12-3-4-16(21)17(22)7-12;14-10-4-3-8(6-11(10)15)7-17-5-1-2-9(12(16)18)13(17)19;1-11-7(10)5-2-6(8)4-9-3-5;2*7-6-1-5(2-8)3-9-4-6;7-6-1-5(4-9)2-8-3-6;2-1(3)4;;;/h5-13H,1-4H3;1-7,10-11H,8-9H2,(H,23,26);1-8,10H,9,11H2,(H,24,26);1-6H,7H2,(H2,16,18);2-4H,1H3;1,3-4H,2H2;1,3-4H,2,8H2;1-3,9H,4H2;1H;3*1H
• InChIKey: YTXKMDFMKNATET-UHFFFAOYSA-N
• XLogP: 15.58
• TPSA: 403.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2559.30
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-bromo-5-(chloromethyl)pyridine;N-[(5-bromo-1-oxidopyridin-1-ium-3-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylazanium;N-[(5-bromo-3-pyridinyl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;chloroform;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;methyl 5-bromopyridine-3-carboxylate;chloride;dihydrochloride?

The IUPAC name of 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-bromo-5-(chloromethyl)pyridine;N-[(5-bromo-1-oxidopyridin-1-ium-3-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylazanium;N-[(5-bromo-3-pyridinyl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;chloroform;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;methyl 5-bromopyridine-3-carboxylate;chloride;dihydrochloride (CID 158001067) is 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-bromo-5-(chloromethyl)pyridine;N-[(5-bromo-1-oxidopyridin-1-ium-3-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylazanium;N-[(5-bromo-3-pyridinyl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;chloroform;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;methyl 5-bromopyridine-3-carboxylate;chloride;dihydrochloride.

What is the SMILES notation for 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-bromo-5-(chloromethyl)pyridine;N-[(5-bromo-1-oxidopyridin-1-ium-3-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylazanium;N-[(5-bromo-3-pyridinyl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;chloroform;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;methyl 5-bromopyridine-3-carboxylate;chloride;dihydrochloride?

The canonical SMILES for 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-bromo-5-(chloromethyl)pyridine;N-[(5-bromo-1-oxidopyridin-1-ium-3-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylazanium;N-[(5-bromo-3-pyridinyl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;chloroform;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;methyl 5-bromopyridine-3-carboxylate;chloride;dihydrochloride is CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)OC1(C)C.COC(=O)c1cncc(Br)c1.Cl.Cl.ClC(Cl)Cl.ClCc1cncc(Br)c1.NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1cc(Br)c[n+]([O-])c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1cncc(Br)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.OCc1cncc(Br)c1.[Cl-].[NH3+]Cc1cncc(Br)c1.

What is the InChIKey of 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-bromo-5-(chloromethyl)pyridine;N-[(5-bromo-1-oxidopyridin-1-ium-3-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylazanium;N-[(5-bromo-3-pyridinyl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;chloroform;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;methyl 5-bromopyridine-3-carboxylate;chloride;dihydrochloride?

The InChIKey is YTXKMDFMKNATET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BN2O4S.C19H14BrF2N3O3.C19H14BrF2N3O2.C13H10F2N2O2.C7H6BrNO2.C6H5BrClN.C6H7BrN2.C6H6BrNO.CHCl3.3ClH/c1-18(2)19(3,4)26-20(25-18)16-13-22(17-15(16)11-8-12-21-17)27(23,24)14-9-6-5-7-10-14;20-14-6-13(10-25(28)11-14)8-23-18(26)15-2-1-5-24(19(15)27)9-12-3-4-16(21)17(22)7-12;20-14-6-13(8-23-10-14)9-24-18(26)15-2-1-5-25(19(15)27)11-12-3-4-16(21)17(22)7-12;14-10-4-3-8(6-11(10)15)7-17-5-1-2-9(12(16)18)13(17)19;1-11-7(10)5-2-6(8)4-9-3-5;2*7-6-1-5(2-8)3-9-4-6;7-6-1-5(4-9)2-8-3-6;2-1(3)4;;;/h5-13H,1-4H3;1-7,10-11H,8-9H2,(H,23,26);1-8,10H,9,11H2,(H,24,26);1-6H,7H2,(H2,16,18);2-4H,1H3;1,3-4H,2H2;1,3-4H,2,8H2;1-3,9H,4H2;1H;3*1H.

What are the key properties of 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-bromo-5-(chloromethyl)pyridine;N-[(5-bromo-1-oxidopyridin-1-ium-3-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylazanium;N-[(5-bromo-3-pyridinyl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;chloroform;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;methyl 5-bromopyridine-3-carboxylate;chloride;dihydrochloride?

1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-bromo-5-(chloromethyl)pyridine;N-[(5-bromo-1-oxidopyridin-1-ium-3-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylazanium;N-[(5-bromo-3-pyridinyl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;chloroform;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;methyl 5-bromopyridine-3-carboxylate;chloride;dihydrochloride has a molecular weight of 2559.30 g/mol, XLogP of 15.58, 20 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-bromo-5-(chloromethyl)pyridine;N-[(5-bromo-1-oxidopyridin-1-ium-3-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(5-bromo-3-pyridinyl)methanol;(5-bromo-3-pyridinyl)methylazanium;N-[(5-bromo-3-pyridinyl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;chloroform;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;methyl 5-bromopyridine-3-carboxylate;chloride;dihydrochloride is sourced from PubChem (CID 158001067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158001067 — identifiers, structure, computed properties (public domain)

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