N-[[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[3-[1-(benzenesulfonyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide;thiophen-3-ylboronic acid

C105H76BBrF6N12O12S5 — CID 160779521

About N-[[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[3-[1-(benzenesulfonyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide;thiophen-3-ylboronic acid

N-[[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[3-[1-(benzenesulfonyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide;thiophen-3-ylboronic acid (PubChem CID 160779521) has the molecular formula C105H76BBrF6N12O12S5 and a molecular weight of 2062.87 g/mol. Its IUPAC name is N-[[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[3-[1-(benzenesulfonyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide;thiophen-3-ylboronic acid.

Molecular Properties

• Compound Name: N-[[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[3-[1-(benzenesulfonyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide;thiophen-3-ylboronic acid
• PubChem CID: 160779521
• Molecular Formula: C105H76BBrF6N12O12S5
• Molecular Weight: 2062.87 g/mol
• Exact Mass: 2060.35
• IUPAC Name: N-[[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[3-[1-(benzenesulfonyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide;thiophen-3-ylboronic acid
• SMILES: O=C(NCc1cccc(-c2c[nH]c3ncc(-c4ccsc4)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1cccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4ccsc4)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1cccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.OB(O)c1ccsc1
• InChI: InChI=1S/C37H26F2N4O4S2.C33H23BrF2N4O4S.C31H22F2N4O2S.C4H5BO2S/c38-33-12-11-25(17-34(33)39)21-42-14-5-10-30(37(42)45)36(44)41-19-24-6-4-7-26(16-24)32-22-43(49(46,47)29-8-2-1-3-9-29)35-31(32)18-28(20-40-35)27-13-15-48-23-27;34-24-16-27-28(20-40(31(27)37-18-24)45(43,44)25-8-2-1-3-9-25)23-7-4-6-21(14-23)17-38-32(41)26-10-5-13-39(33(26)42)19-22-11-12-29(35)30(36)15-22;32-27-7-6-20(12-28(27)33)17-37-9-2-5-24(31(37)39)30(38)36-14-19-3-1-4-21(11-19)26-16-35-29-25(26)13-23(15-34-29)22-8-10-40-18-22;6-5(7)4-1-2-8-3-4/h1-18,20,22-23H,19,21H2,(H,41,44);1-16,18,20H,17,19H2,(H,38,41);1-13,15-16,18H,14,17H2,(H,34,35)(H,36,38);1-3,6-7H
• InChIKey: SAJTUCFEJWUBFL-UHFFFAOYSA-N
• XLogP: 19.01
• TPSA: 326.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2062.87
LogP ≤ 5	19.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[3-[1-(benzenesulfonyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide;thiophen-3-ylboronic acid?

The IUPAC name of N-[[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[3-[1-(benzenesulfonyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide;thiophen-3-ylboronic acid (CID 160779521) is N-[[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[3-[1-(benzenesulfonyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide;thiophen-3-ylboronic acid.

What is the SMILES notation for N-[[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[3-[1-(benzenesulfonyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide;thiophen-3-ylboronic acid?

The canonical SMILES for N-[[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[3-[1-(benzenesulfonyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide;thiophen-3-ylboronic acid is O=C(NCc1cccc(-c2c[nH]c3ncc(-c4ccsc4)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1cccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4ccsc4)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1cccc(-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 N-[[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[3-[1-(benzenesulfonyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide;thiophen-3-ylboronic acid?

The InChIKey is SAJTUCFEJWUBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26F2N4O4S2.C33H23BrF2N4O4S.C31H22F2N4O2S.C4H5BO2S/c38-33-12-11-25(17-34(33)39)21-42-14-5-10-30(37(42)45)36(44)41-19-24-6-4-7-26(16-24)32-22-43(49(46,47)29-8-2-1-3-9-29)35-31(32)18-28(20-40-35)27-13-15-48-23-27;34-24-16-27-28(20-40(31(27)37-18-24)45(43,44)25-8-2-1-3-9-25)23-7-4-6-21(14-23)17-38-32(41)26-10-5-13-39(33(26)42)19-22-11-12-29(35)30(36)15-22;32-27-7-6-20(12-28(27)33)17-37-9-2-5-24(31(37)39)30(38)36-14-19-3-1-4-21(11-19)26-16-35-29-25(26)13-23(15-34-29)22-8-10-40-18-22;6-5(7)4-1-2-8-3-4/h1-18,20,22-23H,19,21H2,(H,41,44);1-16,18,20H,17,19H2,(H,38,41);1-13,15-16,18H,14,17H2,(H,34,35)(H,36,38);1-3,6-7H.

What are the key properties of N-[[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[3-[1-(benzenesulfonyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide;thiophen-3-ylboronic acid?

N-[[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[3-[1-(benzenesulfonyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide;thiophen-3-ylboronic acid has a molecular weight of 2062.87 g/mol, XLogP of 19.01, 25 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[3-[1-(benzenesulfonyl)-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide;thiophen-3-ylboronic acid is sourced from PubChem (CID 160779521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).