N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-hydroxypyridin-1-ium-2-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;4-bromo-2-(chloromethyl)pyridine;N-[(4-bromo-1-hydroxypyridin-1-ium-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(4-bromo-2-pyridinyl)methanamine;(4-bromo-2-pyridinyl)methanol;N-[(4-bromo-2-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 4-bromopyridine-2-carboxylate;potassiopotassium;trihydrochloride

C130H115BBr6Cl7F8K2N19O24S2+2 — CID 159411563

About N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-hydroxypyridin-1-ium-2-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;4-bromo-2-(chloromethyl)pyridine;N-[(4-bromo-1-hydroxypyridin-1-ium-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(4-bromo-2-pyridinyl)methanamine;(4-bromo-2-pyridinyl)methanol;N-[(4-bromo-2-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 4-bromopyridine-2-carboxylate;potassiopotassium;trihydrochloride

N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-hydroxypyridin-1-ium-2-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;4-bromo-2-(chloromethyl)pyridine;N-[(4-bromo-1-hydroxypyridin-1-ium-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(4-bromo-2-pyridinyl)methanamine;(4-bromo-2-pyridinyl)methanol;N-[(4-bromo-2-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 4-bromopyridine-2-carboxylate;potassiopotassium;trihydrochloride (PubChem CID 159411563) has the molecular formula C130H115BBr6Cl7F8K2N19O24S2+2 and a molecular weight of 3360.18 g/mol. Its IUPAC name is N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-hydroxypyridin-1-ium-2-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;4-bromo-2-(chloromethyl)pyridine;N-[(4-bromo-1-hydroxypyridin-1-ium-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(4-bromo-2-pyridinyl)methanamine;(4-bromo-2-pyridinyl)methanol;N-[(4-bromo-2-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 4-bromopyridine-2-carboxylate;potassiopotassium;trihydrochloride.

Molecular Properties

• Compound Name: N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-hydroxypyridin-1-ium-2-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;4-bromo-2-(chloromethyl)pyridine;N-[(4-bromo-1-hydroxypyridin-1-ium-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(4-bromo-2-pyridinyl)methanamine;(4-bromo-2-pyridinyl)methanol;N-[(4-bromo-2-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 4-bromopyridine-2-carboxylate;potassiopotassium;trihydrochloride
• PubChem CID: 159411563
• Molecular Formula: C130H115BBr6Cl7F8K2N19O24S2+2
• Molecular Weight: 3360.18 g/mol
• Exact Mass: 3349.00
• IUPAC Name: N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-hydroxypyridin-1-ium-2-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;4-bromo-2-(chloromethyl)pyridine;N-[(4-bromo-1-hydroxypyridin-1-ium-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(4-bromo-2-pyridinyl)methanamine;(4-bromo-2-pyridinyl)methanol;N-[(4-bromo-2-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 4-bromopyridine-2-carboxylate;potassiopotassium;trihydrochloride
• SMILES: CC(=O)OOO.CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)OC1(C)C.COC(=O)c1cc(Br)ccn1.Cl.Cl.Cl.ClC(Cl)Cl.ClCc1cc(Br)ccn1.NCc1cc(Br)ccn1.O=C(NCc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cc[n+]1O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1cc(Br)cc[n+]1O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1cc(Br)ccn1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.OCc1cc(Br)ccn1.[K][K]
• InChI: InChI=1S/C32H23F2N5O5S.C19H21BN2O4S.C19H14BrF2N3O3.C19H14BrF2N3O2.C13H9F2NO3.C7H6BrNO2.C6H5BrClN.C6H7BrN2.C6H6BrNO.C2H4O4.CHCl3.3ClH.2K/c33-28-11-10-21(16-29(28)34)19-37-14-5-9-26(32(37)41)31(40)36-18-23-17-22(12-15-38(23)42)27-20-39(30-25(27)8-4-13-35-30)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;20-13-5-7-25(28)14(9-13)10-23-18(26)15-2-1-6-24(19(15)27)11-12-3-4-16(21)17(22)8-12;20-13-5-6-23-14(9-13)10-24-18(26)15-2-1-7-25(19(15)27)11-12-3-4-16(21)17(22)8-12;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)6-4-5(8)2-3-9-6;2*7-5-1-2-9-6(3-5)4-8;7-5-1-2-8-6(3-5)4-9;1-2(3)5-6-4;2-1(3)4;;;;;/h1-17,20H,18-19H2,(H-,36,40,42);5-13H,1-4H3;1-9H,10-11H2,(H-,23,26,28);1-9H,10-11H2,(H,24,26);1-6H,7H2,(H,18,19);2-4H,1H3;1-3H,4H2;1-3H,4,8H2;1-3,9H,4H2;4H,1H3;1H;3*1H;;/p+2
• InChIKey: VJRWCBRYPDALGJ-UHFFFAOYSA-P
• XLogP: 23.28
• TPSA: 575.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 29
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3360.18
LogP ≤ 5	23.28
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', '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-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-hydroxypyridin-1-ium-2-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;4-bromo-2-(chloromethyl)pyridine;N-[(4-bromo-1-hydroxypyridin-1-ium-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(4-bromo-2-pyridinyl)methanamine;(4-bromo-2-pyridinyl)methanol;N-[(4-bromo-2-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 4-bromopyridine-2-carboxylate;potassiopotassium;trihydrochloride?

The IUPAC name of N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-hydroxypyridin-1-ium-2-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;4-bromo-2-(chloromethyl)pyridine;N-[(4-bromo-1-hydroxypyridin-1-ium-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(4-bromo-2-pyridinyl)methanamine;(4-bromo-2-pyridinyl)methanol;N-[(4-bromo-2-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 4-bromopyridine-2-carboxylate;potassiopotassium;trihydrochloride (CID 159411563) is N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-hydroxypyridin-1-ium-2-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;4-bromo-2-(chloromethyl)pyridine;N-[(4-bromo-1-hydroxypyridin-1-ium-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(4-bromo-2-pyridinyl)methanamine;(4-bromo-2-pyridinyl)methanol;N-[(4-bromo-2-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 4-bromopyridine-2-carboxylate;potassiopotassium;trihydrochloride.

What is the SMILES notation for N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-hydroxypyridin-1-ium-2-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;4-bromo-2-(chloromethyl)pyridine;N-[(4-bromo-1-hydroxypyridin-1-ium-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(4-bromo-2-pyridinyl)methanamine;(4-bromo-2-pyridinyl)methanol;N-[(4-bromo-2-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 4-bromopyridine-2-carboxylate;potassiopotassium;trihydrochloride?

The canonical SMILES for N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-hydroxypyridin-1-ium-2-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;4-bromo-2-(chloromethyl)pyridine;N-[(4-bromo-1-hydroxypyridin-1-ium-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(4-bromo-2-pyridinyl)methanamine;(4-bromo-2-pyridinyl)methanol;N-[(4-bromo-2-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 4-bromopyridine-2-carboxylate;potassiopotassium;trihydrochloride is CC(=O)OOO.CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)OC1(C)C.COC(=O)c1cc(Br)ccn1.Cl.Cl.Cl.ClC(Cl)Cl.ClCc1cc(Br)ccn1.NCc1cc(Br)ccn1.O=C(NCc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cc[n+]1O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1cc(Br)cc[n+]1O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1cc(Br)ccn1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.OCc1cc(Br)ccn1.[K][K].

What is the InChIKey of N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-hydroxypyridin-1-ium-2-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;4-bromo-2-(chloromethyl)pyridine;N-[(4-bromo-1-hydroxypyridin-1-ium-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(4-bromo-2-pyridinyl)methanamine;(4-bromo-2-pyridinyl)methanol;N-[(4-bromo-2-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 4-bromopyridine-2-carboxylate;potassiopotassium;trihydrochloride?

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

What are the key properties of N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-hydroxypyridin-1-ium-2-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;4-bromo-2-(chloromethyl)pyridine;N-[(4-bromo-1-hydroxypyridin-1-ium-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(4-bromo-2-pyridinyl)methanamine;(4-bromo-2-pyridinyl)methanol;N-[(4-bromo-2-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 4-bromopyridine-2-carboxylate;potassiopotassium;trihydrochloride?

N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-hydroxypyridin-1-ium-2-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;4-bromo-2-(chloromethyl)pyridine;N-[(4-bromo-1-hydroxypyridin-1-ium-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(4-bromo-2-pyridinyl)methanamine;(4-bromo-2-pyridinyl)methanol;N-[(4-bromo-2-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 4-bromopyridine-2-carboxylate;potassiopotassium;trihydrochloride has a molecular weight of 3360.18 g/mol, XLogP of 23.28, 29 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-hydroxypyridin-1-ium-2-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;4-bromo-2-(chloromethyl)pyridine;N-[(4-bromo-1-hydroxypyridin-1-ium-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;(4-bromo-2-pyridinyl)methanamine;(4-bromo-2-pyridinyl)methanol;N-[(4-bromo-2-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 4-bromopyridine-2-carboxylate;potassiopotassium;trihydrochloride is sourced from PubChem (CID 159411563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).