3-[3-[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;2-bromothiophene;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C162H145B3Br2F8N12O21S6 — CID 158781952

About 3-[3-[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;2-bromothiophene;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

3-[3-[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;2-bromothiophene;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158781952) has the molecular formula C162H145B3Br2F8N12O21S6 and a molecular weight of 3132.63 g/mol. Its IUPAC name is 3-[3-[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;2-bromothiophene;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 3-[3-[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;2-bromothiophene;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158781952
• Molecular Formula: C162H145B3Br2F8N12O21S6
• Molecular Weight: 3132.63 g/mol
• Exact Mass: 3128.75
• IUPAC Name: 3-[3-[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;2-bromothiophene;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1cccs1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc3c(c2)c(-c2cccc(CCC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c2)cn3S(=O)(=O)c2ccccc2)OC1(C)C.CO.O=C(CCc1cccc(-c2c[nH]c3ncc(-c4cccs4)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(CCc1cccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4cccs4)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(CCc1cccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C40H36BF2N3O6S.C38H27F2N3O4S2.C34H24BrF2N3O4S.C32H23F2N3O2S.C12H24B2O4.C4H3BrS.CH4O.CH4/c1-39(2)40(3,4)52-41(51-39)29-22-32-33(25-46(37(32)44-23-29)53(49,50)30-12-6-5-7-13-30)28-11-8-10-26(20-28)16-18-36(47)31-14-9-19-45(38(31)48)24-27-15-17-34(42)35(43)21-27;39-33-15-13-26(20-34(33)40)23-42-17-5-11-30(38(42)45)35(44)16-14-25-7-4-8-27(19-25)32-24-43(49(46,47)29-9-2-1-3-10-29)37-31(32)21-28(22-41-37)36-12-6-18-48-36;35-25-18-28-29(21-40(33(28)38-19-25)45(43,44)26-8-2-1-3-9-26)24-7-4-6-22(16-24)12-14-32(41)27-10-5-15-39(34(27)42)20-23-11-13-30(36)31(37)17-23;33-27-10-8-21(15-28(27)34)19-37-12-2-6-24(32(37)39)29(38)11-9-20-4-1-5-22(14-20)26-18-36-31-25(26)16-23(17-35-31)30-7-3-13-40-30;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;5-4-2-1-3-6-4;1-2;/h5-15,17,19-23,25H,16,18,24H2,1-4H3;1-13,15,17-22,24H,14,16,23H2;1-11,13,15-19,21H,12,14,20H2;1-8,10,12-18H,9,11,19H2,(H,35,36);1-8H3;1-3H;2H,1H3;1H4
• InChIKey: IREPWQFBPIJTHY-UHFFFAOYSA-N
• XLogP: 33.79
• TPSA: 416.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 35
• Rotatable Bonds: 38
• Heavy Atoms: 214
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3132.63
LogP ≤ 5	33.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;2-bromothiophene;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 3-[3-[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;2-bromothiophene;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158781952) is 3-[3-[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;2-bromothiophene;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 3-[3-[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;2-bromothiophene;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 3-[3-[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;2-bromothiophene;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cccs1.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc3c(c2)c(-c2cccc(CCC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c2)cn3S(=O)(=O)c2ccccc2)OC1(C)C.CO.O=C(CCc1cccc(-c2c[nH]c3ncc(-c4cccs4)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(CCc1cccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4cccs4)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(CCc1cccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.

What is the InChIKey of 3-[3-[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;2-bromothiophene;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is IREPWQFBPIJTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36BF2N3O6S.C38H27F2N3O4S2.C34H24BrF2N3O4S.C32H23F2N3O2S.C12H24B2O4.C4H3BrS.CH4O.CH4/c1-39(2)40(3,4)52-41(51-39)29-22-32-33(25-46(37(32)44-23-29)53(49,50)30-12-6-5-7-13-30)28-11-8-10-26(20-28)16-18-36(47)31-14-9-19-45(38(31)48)24-27-15-17-34(42)35(43)21-27;39-33-15-13-26(20-34(33)40)23-42-17-5-11-30(38(42)45)35(44)16-14-25-7-4-8-27(19-25)32-24-43(49(46,47)29-9-2-1-3-10-29)37-31(32)21-28(22-41-37)36-12-6-18-48-36;35-25-18-28-29(21-40(33(28)38-19-25)45(43,44)26-8-2-1-3-9-26)24-7-4-6-22(16-24)12-14-32(41)27-10-5-15-39(34(27)42)20-23-11-13-30(36)31(37)17-23;33-27-10-8-21(15-28(27)34)19-37-12-2-6-24(32(37)39)29(38)11-9-20-4-1-5-22(14-20)26-18-36-31-25(26)16-23(17-35-31)30-7-3-13-40-30;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;5-4-2-1-3-6-4;1-2;/h5-15,17,19-23,25H,16,18,24H2,1-4H3;1-13,15,17-22,24H,14,16,23H2;1-11,13,15-19,21H,12,14,20H2;1-8,10,12-18H,9,11,19H2,(H,35,36);1-8H3;1-3H;2H,1H3;1H4.

What are the key properties of 3-[3-[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;2-bromothiophene;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

3-[3-[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;2-bromothiophene;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 3132.63 g/mol, XLogP of 33.79, 38 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;3-[3-[3-[1-(benzenesulfonyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;2-bromothiophene;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158781952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).