N-[[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methoxy-tert-butyl-dimethylsilane;1-[(3,4-difluorophenyl)methyl]-N-[[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;ethane;methanol

C111H118BF6IN12O16S5Si2 — CID 159538116

About N-[[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methoxy-tert-butyl-dimethylsilane;1-[(3,4-difluorophenyl)methyl]-N-[[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;ethane;methanol

N-[[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methoxy-tert-butyl-dimethylsilane;1-[(3,4-difluorophenyl)methyl]-N-[[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;ethane;methanol (PubChem CID 159538116) has the molecular formula C111H118BF6IN12O16S5Si2 and a molecular weight of 2344.44 g/mol. Its IUPAC name is N-[[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methoxy-tert-butyl-dimethylsilane;1-[(3,4-difluorophenyl)methyl]-N-[[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;ethane;methanol.

Molecular Properties

• Compound Name: N-[[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methoxy-tert-butyl-dimethylsilane;1-[(3,4-difluorophenyl)methyl]-N-[[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;ethane;methanol
• PubChem CID: 159538116
• Molecular Formula: C111H118BF6IN12O16S5Si2
• Molecular Weight: 2344.44 g/mol
• Exact Mass: 2342.60
• IUPAC Name: N-[[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methoxy-tert-butyl-dimethylsilane;1-[(3,4-difluorophenyl)methyl]-N-[[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;ethane;methanol
• SMILES: CC.CC(C)(C)[Si](C)(C)OCc1cnc2c(c1)c(-c1ccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)s1)cn2S(=O)(=O)c1ccccc1.CC(C)(C)[Si](C)(C)OCc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.CC1(C)OB(c2ccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)s2)OC1(C)C.CO.O=C(NCc1ccc(-c2c[nH]c3ncc(CO)cc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C38H38F2N4O5S2Si.C26H20F2N4O3S.C24H25BF2N2O4S.C20H25IN2O3SSi.C2H6.CH4O/c1-38(2,3)52(4,5)49-24-26-18-30-31(23-44(35(30)41-20-26)51(47,48)28-10-7-6-8-11-28)34-16-14-27(50-34)21-42-36(45)29-12-9-17-43(37(29)46)22-25-13-15-32(39)33(40)19-25;27-21-5-3-15(9-22(21)28)13-32-7-1-2-18(26(32)35)25(34)31-11-17-4-6-23(36-17)20-12-30-24-19(20)8-16(14-33)10-29-24;1-23(2)24(3,4)33-25(32-23)20-10-8-16(34-20)13-28-21(30)17-6-5-11-29(22(17)31)14-15-7-9-18(26)19(27)12-15;1-20(2,3)28(4,5)26-14-15-11-17-18(21)13-23(19(17)22-12-15)27(24,25)16-9-7-6-8-10-16;2*1-2/h6-20,23H,21-22,24H2,1-5H3,(H,42,45);1-10,12,33H,11,13-14H2,(H,29,30)(H,31,34);5-12H,13-14H2,1-4H3,(H,28,30);6-13H,14H2,1-5H3;1-2H3;2H,1H3
• InChIKey: MDVWCNMMELEVBL-UHFFFAOYSA-N
• XLogP: 21.64
• TPSA: 363.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 29
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2344.44
LogP ≤ 5	21.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methoxy-tert-butyl-dimethylsilane;1-[(3,4-difluorophenyl)methyl]-N-[[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;ethane;methanol?

The IUPAC name of N-[[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methoxy-tert-butyl-dimethylsilane;1-[(3,4-difluorophenyl)methyl]-N-[[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;ethane;methanol (CID 159538116) is N-[[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methoxy-tert-butyl-dimethylsilane;1-[(3,4-difluorophenyl)methyl]-N-[[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;ethane;methanol.

What is the SMILES notation for N-[[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methoxy-tert-butyl-dimethylsilane;1-[(3,4-difluorophenyl)methyl]-N-[[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;ethane;methanol?

The canonical SMILES for N-[[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methoxy-tert-butyl-dimethylsilane;1-[(3,4-difluorophenyl)methyl]-N-[[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;ethane;methanol is CC.CC(C)(C)[Si](C)(C)OCc1cnc2c(c1)c(-c1ccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)s1)cn2S(=O)(=O)c1ccccc1.CC(C)(C)[Si](C)(C)OCc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.CC1(C)OB(c2ccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)s2)OC1(C)C.CO.O=C(NCc1ccc(-c2c[nH]c3ncc(CO)cc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.

What is the InChIKey of N-[[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methoxy-tert-butyl-dimethylsilane;1-[(3,4-difluorophenyl)methyl]-N-[[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;ethane;methanol?

The InChIKey is MDVWCNMMELEVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F2N4O5S2Si.C26H20F2N4O3S.C24H25BF2N2O4S.C20H25IN2O3SSi.C2H6.CH4O/c1-38(2,3)52(4,5)49-24-26-18-30-31(23-44(35(30)41-20-26)51(47,48)28-10-7-6-8-11-28)34-16-14-27(50-34)21-42-36(45)29-12-9-17-43(37(29)46)22-25-13-15-32(39)33(40)19-25;27-21-5-3-15(9-22(21)28)13-32-7-1-2-18(26(32)35)25(34)31-11-17-4-6-23(36-17)20-12-30-24-19(20)8-16(14-33)10-29-24;1-23(2)24(3,4)33-25(32-23)20-10-8-16(34-20)13-28-21(30)17-6-5-11-29(22(17)31)14-15-7-9-18(26)19(27)12-15;1-20(2,3)28(4,5)26-14-15-11-17-18(21)13-23(19(17)22-12-15)27(24,25)16-9-7-6-8-10-16;2*1-2/h6-20,23H,21-22,24H2,1-5H3,(H,42,45);1-10,12,33H,11,13-14H2,(H,29,30)(H,31,34);5-12H,13-14H2,1-4H3,(H,28,30);6-13H,14H2,1-5H3;1-2H3;2H,1H3.

What are the key properties of N-[[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methoxy-tert-butyl-dimethylsilane;1-[(3,4-difluorophenyl)methyl]-N-[[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;ethane;methanol?

N-[[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methoxy-tert-butyl-dimethylsilane;1-[(3,4-difluorophenyl)methyl]-N-[[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;ethane;methanol has a molecular weight of 2344.44 g/mol, XLogP of 21.64, 29 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]methoxy-tert-butyl-dimethylsilane;1-[(3,4-difluorophenyl)methyl]-N-[[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;ethane;methanol is sourced from PubChem (CID 159538116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).