N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;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-carboxylic acid;hydroxy ethaneperoxoate;methyl 5-bromopyridine-3-carboxylate;potassiopotassium;chloride;dihydrochloride

C130H113BBr6Cl7F8K2N19O24S2 — CID 162235054

About N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;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-carboxylic acid;hydroxy ethaneperoxoate;methyl 5-bromopyridine-3-carboxylate;potassiopotassium;chloride;dihydrochloride

N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;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-carboxylic acid;hydroxy ethaneperoxoate;methyl 5-bromopyridine-3-carboxylate;potassiopotassium;chloride;dihydrochloride (PubChem CID 162235054) has the molecular formula C130H113BBr6Cl7F8K2N19O24S2 and a molecular weight of 3358.16 g/mol. Its IUPAC name is N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;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-carboxylic acid;hydroxy ethaneperoxoate;methyl 5-bromopyridine-3-carboxylate;potassiopotassium;chloride;dihydrochloride.

Molecular Properties

• Compound Name: N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;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-carboxylic acid;hydroxy ethaneperoxoate;methyl 5-bromopyridine-3-carboxylate;potassiopotassium;chloride;dihydrochloride
• PubChem CID: 162235054
• Molecular Formula: C130H113BBr6Cl7F8K2N19O24S2
• Molecular Weight: 3358.16 g/mol
• Exact Mass: 3346.98
• IUPAC Name: N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;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-carboxylic acid;hydroxy ethaneperoxoate;methyl 5-bromopyridine-3-carboxylate;potassiopotassium;chloride;dihydrochloride
• SMILES: CC(=O)OOO.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.O=C(NCc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)c[n+]([O-])c1)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.O=C(O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.OCc1cncc(Br)c1.[Cl-].[K][K].[NH3+]Cc1cncc(Br)c1
• InChI: InChI=1S/C32H23F2N5O5S.C19H21BN2O4S.C19H14BrF2N3O3.C19H14BrF2N3O2.C13H9F2NO3.C7H6BrNO2.C6H5BrClN.C6H7BrN2.C6H6BrNO.C2H4O4.CHCl3.3ClH.2K/c33-28-11-10-21(15-29(28)34)17-37-13-5-9-26(32(37)41)31(40)36-16-22-14-23(19-38(42)18-22)27-20-39(30-25(27)8-4-12-35-30)45(43,44)24-6-2-1-3-7-24;1-18(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)7-16-5-1-2-9(12(16)17)13(18)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;1-2(3)5-6-4;2-1(3)4;;;;;/h1-15,18-20H,16-17H2,(H,36,40);5-13H,1-4H3;1-7,10-11H,8-9H2,(H,23,26);1-8,10H,9,11H2,(H,24,26);1-6H,7H2,(H,18,19);2-4H,1H3;1,3-4H,2H2;1,3-4H,2,8H2;1-3,9H,4H2;4H,1H3;1H;3*1H
• InChIKey: YDLVQFHQXNVCFN-UHFFFAOYSA-N
• XLogP: 19.36
• TPSA: 583.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 29
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3358.16
LogP ≤ 5	19.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;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-carboxylic acid;hydroxy ethaneperoxoate;methyl 5-bromopyridine-3-carboxylate;potassiopotassium;chloride;dihydrochloride?

The IUPAC name of N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;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-carboxylic acid;hydroxy ethaneperoxoate;methyl 5-bromopyridine-3-carboxylate;potassiopotassium;chloride;dihydrochloride (CID 162235054) is N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;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-carboxylic acid;hydroxy ethaneperoxoate;methyl 5-bromopyridine-3-carboxylate;potassiopotassium;chloride;dihydrochloride.

What is the SMILES notation for N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;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-carboxylic acid;hydroxy ethaneperoxoate;methyl 5-bromopyridine-3-carboxylate;potassiopotassium;chloride;dihydrochloride?

The canonical SMILES for N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;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-carboxylic acid;hydroxy ethaneperoxoate;methyl 5-bromopyridine-3-carboxylate;potassiopotassium;chloride;dihydrochloride is CC(=O)OOO.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.O=C(NCc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)c[n+]([O-])c1)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.O=C(O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.OCc1cncc(Br)c1.[Cl-].[K][K].[NH3+]Cc1cncc(Br)c1.

What is the InChIKey of N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;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-carboxylic acid;hydroxy ethaneperoxoate;methyl 5-bromopyridine-3-carboxylate;potassiopotassium;chloride;dihydrochloride?

The InChIKey is YDLVQFHQXNVCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F2N5O5S.C19H21BN2O4S.C19H14BrF2N3O3.C19H14BrF2N3O2.C13H9F2NO3.C7H6BrNO2.C6H5BrClN.C6H7BrN2.C6H6BrNO.C2H4O4.CHCl3.3ClH.2K/c33-28-11-10-21(15-29(28)34)17-37-13-5-9-26(32(37)41)31(40)36-16-22-14-23(19-38(42)18-22)27-20-39(30-25(27)8-4-12-35-30)45(43,44)24-6-2-1-3-7-24;1-18(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)7-16-5-1-2-9(12(16)17)13(18)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;1-2(3)5-6-4;2-1(3)4;;;;;/h1-15,18-20H,16-17H2,(H,36,40);5-13H,1-4H3;1-7,10-11H,8-9H2,(H,23,26);1-8,10H,9,11H2,(H,24,26);1-6H,7H2,(H,18,19);2-4H,1H3;1,3-4H,2H2;1,3-4H,2,8H2;1-3,9H,4H2;4H,1H3;1H;3*1H;;.

What are the key properties of N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;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-carboxylic acid;hydroxy ethaneperoxoate;methyl 5-bromopyridine-3-carboxylate;potassiopotassium;chloride;dihydrochloride?

N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;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-carboxylic acid;hydroxy ethaneperoxoate;methyl 5-bromopyridine-3-carboxylate;potassiopotassium;chloride;dihydrochloride has a molecular weight of 3358.16 g/mol, XLogP of 19.36, 29 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;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-carboxylic acid;hydroxy ethaneperoxoate;methyl 5-bromopyridine-3-carboxylate;potassiopotassium;chloride;dihydrochloride is sourced from PubChem (CID 162235054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).