3-[3-[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol

C110H115BF6IN9O16S5Si — CID 159942422

About 3-[3-[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol

3-[3-[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol (PubChem CID 159942422) has the molecular formula C110H115BF6IN9O16S5Si and a molecular weight of 2259.30 g/mol. Its IUPAC name is 3-[3-[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol.

Molecular Properties

• Compound Name: 3-[3-[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol
• PubChem CID: 159942422
• Molecular Formula: C110H115BF6IN9O16S5Si
• Molecular Weight: 2259.30 g/mol
• Exact Mass: 2257.59
• IUPAC Name: 3-[3-[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol
• SMILES: C.C.CC(C)(C)[Si](C)(C)OCc1cnc2c(c1)c(-c1ccc(CCC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)s1)cn2S(=O)(=O)c1ccccc1.CC1(C)OB(c2ccc(CCC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)s2)OC1(C)C.CCc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.CO.CO.O=C(CCc1ccc(-c2c[nH]c3ncc(CO)cc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C39H39F2N3O5S2Si.C27H21F2N3O3S.C25H26BF2NO4S.C15H13IN2O2S.2CH4O.2CH4/c1-39(2,3)52(4,5)49-25-27-20-31-32(24-44(37(31)42-22-27)51(47,48)29-10-7-6-8-11-29)36-18-15-28(50-36)14-17-35(45)30-12-9-19-43(38(30)46)23-26-13-16-33(40)34(41)21-26;28-22-6-3-16(11-23(22)29)14-32-9-1-2-19(27(32)35)24(34)7-4-18-5-8-25(36-18)21-13-31-26-20(21)10-17(15-33)12-30-26;1-24(2)25(3,4)33-26(32-24)22-12-9-17(34-22)8-11-21(30)18-6-5-13-29(23(18)31)15-16-7-10-19(27)20(28)14-16;1-2-11-8-13-14(16)10-18(15(13)17-9-11)21(19,20)12-6-4-3-5-7-12;2*1-2;;/h6-13,15-16,18-22,24H,14,17,23,25H2,1-5H3;1-3,5-6,8-13,33H,4,7,14-15H2,(H,30,31);5-7,9-10,12-14H,8,11,15H2,1-4H3;3-10H,2H2,1H3;2*2H,1H3;2*1H4
• InChIKey: OBAXVEXSEONLJZ-UHFFFAOYSA-N
• XLogP: 22.20
• TPSA: 338.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 30
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2259.30
LogP ≤ 5	22.20
H-Bond Donors ≤ 5	4
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 3-[3-[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol?

The IUPAC name of 3-[3-[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol (CID 159942422) is 3-[3-[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol.

What is the SMILES notation for 3-[3-[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol?

The canonical SMILES for 3-[3-[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol is C.C.CC(C)(C)[Si](C)(C)OCc1cnc2c(c1)c(-c1ccc(CCC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)s1)cn2S(=O)(=O)c1ccccc1.CC1(C)OB(c2ccc(CCC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)s2)OC1(C)C.CCc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.CO.CO.O=C(CCc1ccc(-c2c[nH]c3ncc(CO)cc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.

What is the InChIKey of 3-[3-[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol?

The InChIKey is OBAXVEXSEONLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F2N3O5S2Si.C27H21F2N3O3S.C25H26BF2NO4S.C15H13IN2O2S.2CH4O.2CH4/c1-39(2,3)52(4,5)49-25-27-20-31-32(24-44(37(31)42-22-27)51(47,48)29-10-7-6-8-11-29)36-18-15-28(50-36)14-17-35(45)30-12-9-19-43(38(30)46)23-26-13-16-33(40)34(41)21-26;28-22-6-3-16(11-23(22)29)14-32-9-1-2-19(27(32)35)24(34)7-4-18-5-8-25(36-18)21-13-31-26-20(21)10-17(15-33)12-30-26;1-24(2)25(3,4)33-26(32-24)22-12-9-17(34-22)8-11-21(30)18-6-5-13-29(23(18)31)15-16-7-10-19(27)20(28)14-16;1-2-11-8-13-14(16)10-18(15(13)17-9-11)21(19,20)12-6-4-3-5-7-12;2*1-2;;/h6-13,15-16,18-22,24H,14,17,23,25H2,1-5H3;1-3,5-6,8-13,33H,4,7,14-15H2,(H,30,31);5-7,9-10,12-14H,8,11,15H2,1-4H3;3-10H,2H2,1H3;2*2H,1H3;2*1H4.

What are the key properties of 3-[3-[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol?

3-[3-[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol has a molecular weight of 2259.30 g/mol, XLogP of 22.20, 30 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-ethyl-3-iodopyrrolo[2,3-b]pyridine;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol is sourced from PubChem (CID 159942422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).