bis(1-(benzenesulfonyl)-5-fluoro-3-iodopyrrolo[2,3-b]pyridine);N-[[3-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid;ethane;5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine

C115H85BF11I3N16O14S3 — CID 159738608

About bis(1-(benzenesulfonyl)-5-fluoro-3-iodopyrrolo[2,3-b]pyridine);N-[[3-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid;ethane;5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine

bis(1-(benzenesulfonyl)-5-fluoro-3-iodopyrrolo[2,3-b]pyridine);N-[[3-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid;ethane;5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine (PubChem CID 159738608) has the molecular formula C115H85BF11I3N16O14S3 and a molecular weight of 2611.75 g/mol. Its IUPAC name is bis(1-(benzenesulfonyl)-5-fluoro-3-iodopyrrolo[2,3-b]pyridine);N-[[3-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid;ethane;5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: bis(1-(benzenesulfonyl)-5-fluoro-3-iodopyrrolo[2,3-b]pyridine);N-[[3-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid;ethane;5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 159738608
• Molecular Formula: C115H85BF11I3N16O14S3
• Molecular Weight: 2611.75 g/mol
• Exact Mass: 2610.26
• IUPAC Name: bis(1-(benzenesulfonyl)-5-fluoro-3-iodopyrrolo[2,3-b]pyridine);N-[[3-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid;ethane;5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine
• SMILES: CC.Fc1cnc2[nH]cc(I)c2c1.O=C(NCc1cccc(-c2c[nH]c3ncc(F)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1cccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(F)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1cccc(B(O)O)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=S(=O)(c1ccccc1)n1cc(I)c2cc(F)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(F)cnc21
• InChI: InChI=1S/C33H23F3N4O4S.C27H19F3N4O2.C20H17BF2N2O4.2C13H8FIN2O2S.C7H4FIN2.C2H6/c34-24-16-27-28(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;28-19-11-21-22(14-32-25(21)31-13-19)18-4-1-3-16(9-18)12-33-26(35)20-5-2-8-34(27(20)36)15-17-6-7-23(29)24(30)10-17;22-17-7-6-14(10-18(17)23)12-25-8-2-5-16(20(25)27)19(26)24-11-13-3-1-4-15(9-13)21(28)29;2*14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10;8-4-1-5-6(9)3-11-7(5)10-2-4;1-2/h1-16,18,20H,17,19H2,(H,38,41);1-11,13-14H,12,15H2,(H,31,32)(H,33,35);1-10,28-29H,11-12H2,(H,24,26);2*1-8H;1-3H,(H,10,11);1-2H3
• InChIKey: NCDQDQMZAFCCDF-UHFFFAOYSA-N
• XLogP: 20.44
• TPSA: 407.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2611.75
LogP ≤ 5	20.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

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 bis(1-(benzenesulfonyl)-5-fluoro-3-iodopyrrolo[2,3-b]pyridine);N-[[3-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid;ethane;5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of bis(1-(benzenesulfonyl)-5-fluoro-3-iodopyrrolo[2,3-b]pyridine);N-[[3-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid;ethane;5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine (CID 159738608) is bis(1-(benzenesulfonyl)-5-fluoro-3-iodopyrrolo[2,3-b]pyridine);N-[[3-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid;ethane;5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for bis(1-(benzenesulfonyl)-5-fluoro-3-iodopyrrolo[2,3-b]pyridine);N-[[3-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid;ethane;5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for bis(1-(benzenesulfonyl)-5-fluoro-3-iodopyrrolo[2,3-b]pyridine);N-[[3-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid;ethane;5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine is CC.Fc1cnc2[nH]cc(I)c2c1.O=C(NCc1cccc(-c2c[nH]c3ncc(F)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1cccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(F)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1cccc(B(O)O)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=S(=O)(c1ccccc1)n1cc(I)c2cc(F)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(F)cnc21.

What is the InChIKey of bis(1-(benzenesulfonyl)-5-fluoro-3-iodopyrrolo[2,3-b]pyridine);N-[[3-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid;ethane;5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is NCDQDQMZAFCCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F3N4O4S.C27H19F3N4O2.C20H17BF2N2O4.2C13H8FIN2O2S.C7H4FIN2.C2H6/c34-24-16-27-28(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;28-19-11-21-22(14-32-25(21)31-13-19)18-4-1-3-16(9-18)12-33-26(35)20-5-2-8-34(27(20)36)15-17-6-7-23(29)24(30)10-17;22-17-7-6-14(10-18(17)23)12-25-8-2-5-16(20(25)27)19(26)24-11-13-3-1-4-15(9-13)21(28)29;2*14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10;8-4-1-5-6(9)3-11-7(5)10-2-4;1-2/h1-16,18,20H,17,19H2,(H,38,41);1-11,13-14H,12,15H2,(H,31,32)(H,33,35);1-10,28-29H,11-12H2,(H,24,26);2*1-8H;1-3H,(H,10,11);1-2H3.

What are the key properties of bis(1-(benzenesulfonyl)-5-fluoro-3-iodopyrrolo[2,3-b]pyridine);N-[[3-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid;ethane;5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine?

bis(1-(benzenesulfonyl)-5-fluoro-3-iodopyrrolo[2,3-b]pyridine);N-[[3-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid;ethane;5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 2611.75 g/mol, XLogP of 20.44, 24 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-(benzenesulfonyl)-5-fluoro-3-iodopyrrolo[2,3-b]pyridine);N-[[3-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide;[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid;ethane;5-fluoro-3-iodo-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159738608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).