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

C111H88BBrF6N12O13S3 — CID 162072969

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-[5-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;pyridin-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-[5-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;pyridin-3-ylboronic acid (PubChem CID 162072969) has the molecular formula C111H88BBrF6N12O13S3 and a molecular weight of 2098.90 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-[5-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;pyridin-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-[5-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;pyridin-3-ylboronic acid
• PubChem CID: 162072969
• Molecular Formula: C111H88BBrF6N12O13S3
• Molecular Weight: 2098.90 g/mol
• Exact Mass: 2096.49
• 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-[5-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;pyridin-3-ylboronic acid
• SMILES: C.CO.O=C(CCc1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4cccnc4)cc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(CCc1cccc(-c2c[nH]c3ncc(-c4cccnc4)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)c1cccnc1
• InChI: InChI=1S/C37H26F2N4O4S2.C34H24BrF2N3O4S.C33H24F2N4O2.C5H6BNO2.CH4O.CH4/c38-32-13-10-24(18-33(32)39)22-42-17-5-9-29(37(42)45)34(44)14-11-27-12-15-35(48-27)31-23-43(49(46,47)28-7-2-1-3-8-28)36-30(31)19-26(21-41-36)25-6-4-16-40-20-25;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;34-29-10-8-22(15-30(29)35)20-39-13-3-7-26(33(39)41)31(40)11-9-21-4-1-5-23(14-21)28-19-38-32-27(28)16-25(18-37-32)24-6-2-12-36-17-24;8-6(9)5-2-1-3-7-4-5;1-2;/h1-10,12-13,15-21,23H,11,14,22H2;1-11,13,15-19,21H,12,14,20H2;1-8,10,12-19H,9,11,20H2,(H,37,38);1-4,8-9H;2H,1H3;1H4
• InChIKey: ZBIKEXPYWSFIBL-UHFFFAOYSA-N
• XLogP: 19.98
• TPSA: 349.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2098.90
LogP ≤ 5	19.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

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-[5-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;pyridin-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-[5-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;pyridin-3-ylboronic acid (CID 162072969) 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-[5-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;pyridin-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-[5-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;pyridin-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-[5-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;pyridin-3-ylboronic acid is C.CO.O=C(CCc1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4cccnc4)cc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(CCc1cccc(-c2c[nH]c3ncc(-c4cccnc4)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)c1cccnc1.

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

The InChIKey is ZBIKEXPYWSFIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26F2N4O4S2.C34H24BrF2N3O4S.C33H24F2N4O2.C5H6BNO2.CH4O.CH4/c38-32-13-10-24(18-33(32)39)22-42-17-5-9-29(37(42)45)34(44)14-11-27-12-15-35(48-27)31-23-43(49(46,47)28-7-2-1-3-8-28)36-30(31)19-26(21-41-36)25-6-4-16-40-20-25;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;34-29-10-8-22(15-30(29)35)20-39-13-3-7-26(33(39)41)31(40)11-9-21-4-1-5-23(14-21)28-19-38-32-27(28)16-25(18-37-32)24-6-2-12-36-17-24;8-6(9)5-2-1-3-7-4-5;1-2;/h1-10,12-13,15-21,23H,11,14,22H2;1-11,13,15-19,21H,12,14,20H2;1-8,10,12-19H,9,11,20H2,(H,37,38);1-4,8-9H;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-[5-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;pyridin-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-[5-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;pyridin-3-ylboronic acid has a molecular weight of 2098.90 g/mol, XLogP of 19.98, 28 rotatable bonds, 4 hydrogen bond donors, and 25 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-[5-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one;methane;methanol;pyridin-3-ylboronic acid is sourced from PubChem (CID 162072969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).