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-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;thiophen-3-ylboronic acid

C110H87BBrF6N9O13S5 — CID 160632848

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-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;thiophen-3-ylboronic acid

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-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;thiophen-3-ylboronic acid (PubChem CID 160632848) has the molecular formula C110H87BBrF6N9O13S5 and a molecular weight of 2107.99 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-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;thiophen-3-ylboronic acid.

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-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;thiophen-3-ylboronic acid
• PubChem CID: 160632848
• Molecular Formula: C110H87BBrF6N9O13S5
• Molecular Weight: 2107.99 g/mol
• Exact Mass: 2105.42
• 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-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;thiophen-3-ylboronic acid
• SMILES: C.CO.O=C(CCc1cccc(-c2c[nH]c3ncc(-c4ccsc4)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(CCc1cccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4ccsc4)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.OB(O)c1ccsc1
• InChI: InChI=1S/C38H27F2N3O4S2.C34H24BrF2N3O4S.C32H23F2N3O2S.C4H5BO2S.CH4O.CH4/c39-34-13-11-26(19-35(34)40)22-42-16-5-10-31(38(42)45)36(44)14-12-25-6-4-7-27(18-25)33-23-43(49(46,47)30-8-2-1-3-9-30)37-32(33)20-29(21-41-37)28-15-17-48-24-28;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;33-28-8-6-21(14-29(28)34)18-37-11-2-5-25(32(37)39)30(38)9-7-20-3-1-4-22(13-20)27-17-36-31-26(27)15-24(16-35-31)23-10-12-40-19-23;6-5(7)4-1-2-8-3-4;1-2;/h1-11,13,15-21,23-24H,12,14,22H2;1-11,13,15-19,21H,12,14,20H2;1-6,8,10-17,19H,7,9,18H2,(H,35,36);1-3,6-7H;2H,1H3;1H4
• InChIKey: RIDKRZPXRXOSNN-UHFFFAOYSA-N
• XLogP: 21.91
• TPSA: 310.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2107.99
LogP ≤ 5	21.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

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-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;thiophen-3-ylboronic acid?

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-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;thiophen-3-ylboronic acid (CID 160632848) 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-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;thiophen-3-ylboronic acid.

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-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;thiophen-3-ylboronic acid?

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-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;thiophen-3-ylboronic acid is C.CO.O=C(CCc1cccc(-c2c[nH]c3ncc(-c4ccsc4)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(CCc1cccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4ccsc4)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.OB(O)c1ccsc1.

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-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;thiophen-3-ylboronic acid?

The InChIKey is RIDKRZPXRXOSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27F2N3O4S2.C34H24BrF2N3O4S.C32H23F2N3O2S.C4H5BO2S.CH4O.CH4/c39-34-13-11-26(19-35(34)40)22-42-16-5-10-31(38(42)45)36(44)14-12-25-6-4-7-27(18-25)33-23-43(49(46,47)30-8-2-1-3-9-30)37-32(33)20-29(21-41-37)28-15-17-48-24-28;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;33-28-8-6-21(14-29(28)34)18-37-11-2-5-25(32(37)39)30(38)9-7-20-3-1-4-22(13-20)27-17-36-31-26(27)15-24(16-35-31)23-10-12-40-19-23;6-5(7)4-1-2-8-3-4;1-2;/h1-11,13,15-21,23-24H,12,14,22H2;1-11,13,15-19,21H,12,14,20H2;1-6,8,10-17,19H,7,9,18H2,(H,35,36);1-3,6-7H;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-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;thiophen-3-ylboronic acid?

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-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;thiophen-3-ylboronic acid has a molecular weight of 2107.99 g/mol, XLogP of 21.91, 28 rotatable bonds, 4 hydrogen bond donors, and 24 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-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;thiophen-3-ylboronic acid is sourced from PubChem (CID 160632848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).