1-(benzenesulfonyl)-3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(1-(benzenesulfonyl)-3-iodo-5-isocyanopyrrolo[2,3-b]pyridine);[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-5-isocyano-1H-pyrrolo[2,3-b]pyridine;5-isocyano-1H-pyrrolo[2,3-b]pyridine

C129H87BF6I3N21O14S3 — CID 159066238

About 1-(benzenesulfonyl)-3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(1-(benzenesulfonyl)-3-iodo-5-isocyanopyrrolo[2,3-b]pyridine);[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-5-isocyano-1H-pyrrolo[2,3-b]pyridine;5-isocyano-1H-pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(1-(benzenesulfonyl)-3-iodo-5-isocyanopyrrolo[2,3-b]pyridine);[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-5-isocyano-1H-pyrrolo[2,3-b]pyridine;5-isocyano-1H-pyrrolo[2,3-b]pyridine (PubChem CID 159066238) has the molecular formula C129H87BF6I3N21O14S3 and a molecular weight of 2756.96 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(1-(benzenesulfonyl)-3-iodo-5-isocyanopyrrolo[2,3-b]pyridine);[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-5-isocyano-1H-pyrrolo[2,3-b]pyridine;5-isocyano-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(1-(benzenesulfonyl)-3-iodo-5-isocyanopyrrolo[2,3-b]pyridine);[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-5-isocyano-1H-pyrrolo[2,3-b]pyridine;5-isocyano-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 159066238
• Molecular Formula: C129H87BF6I3N21O14S3
• Molecular Weight: 2756.96 g/mol
• Exact Mass: 2755.30
• IUPAC Name: 1-(benzenesulfonyl)-3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(1-(benzenesulfonyl)-3-iodo-5-isocyanopyrrolo[2,3-b]pyridine);[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-5-isocyano-1H-pyrrolo[2,3-b]pyridine;5-isocyano-1H-pyrrolo[2,3-b]pyridine
• SMILES: N#Cc1cnc2[nH]cc(-c3cccc(CCC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c3)c2c1.N#Cc1cnc2c(c1)c(-c1cccc(CCC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c1)cn2S(=O)(=O)c1ccccc1.O=C(CCc1cccc(B(O)O)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.[C-]#[N+]c1cnc2[nH]cc(I)c2c1.[C-]#[N+]c1cnc2[nH]ccc2c1.[C-]#[N+]c1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.[C-]#[N+]c1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H24F2N4O4S.C29H20F2N4O2.C21H18BF2NO4.2C14H8IN3O2S.C8H4IN3.C8H5N3/c36-31-13-11-24(18-32(31)37)21-40-15-5-10-28(35(40)43)33(42)14-12-23-6-4-7-26(16-23)30-22-41(34-29(30)17-25(19-38)20-39-34)46(44,45)27-8-2-1-3-9-27;30-25-8-6-19(13-26(25)31)17-35-10-2-5-22(29(35)37)27(36)9-7-18-3-1-4-21(11-18)24-16-34-28-23(24)12-20(14-32)15-33-28;23-18-8-6-15(12-19(18)24)13-25-10-2-5-17(21(25)27)20(26)9-7-14-3-1-4-16(11-14)22(28)29;2*1-16-10-7-12-13(15)9-18(14(12)17-8-10)21(19,20)11-5-3-2-4-6-11;1-10-5-2-6-7(9)4-12-8(6)11-3-5;1-9-7-4-6-2-3-10-8(6)11-5-7/h1-11,13,15-18,20,22H,12,14,21H2;1-6,8,10-13,15-16H,7,9,17H2,(H,33,34);1-6,8,10-12,28-29H,7,9,13H2;2*2-9H;2-4H,(H,11,12);2-5H,(H,10,11)
• InChIKey: JZBWYPHUCBAITP-UHFFFAOYSA-N
• XLogP: 24.88
• TPSA: 464.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2756.96
LogP ≤ 5	24.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(1-(benzenesulfonyl)-3-iodo-5-isocyanopyrrolo[2,3-b]pyridine);[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-5-isocyano-1H-pyrrolo[2,3-b]pyridine;5-isocyano-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 1-(benzenesulfonyl)-3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(1-(benzenesulfonyl)-3-iodo-5-isocyanopyrrolo[2,3-b]pyridine);[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-5-isocyano-1H-pyrrolo[2,3-b]pyridine;5-isocyano-1H-pyrrolo[2,3-b]pyridine (CID 159066238) is 1-(benzenesulfonyl)-3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(1-(benzenesulfonyl)-3-iodo-5-isocyanopyrrolo[2,3-b]pyridine);[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-5-isocyano-1H-pyrrolo[2,3-b]pyridine;5-isocyano-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 1-(benzenesulfonyl)-3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(1-(benzenesulfonyl)-3-iodo-5-isocyanopyrrolo[2,3-b]pyridine);[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-5-isocyano-1H-pyrrolo[2,3-b]pyridine;5-isocyano-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 1-(benzenesulfonyl)-3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(1-(benzenesulfonyl)-3-iodo-5-isocyanopyrrolo[2,3-b]pyridine);[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-5-isocyano-1H-pyrrolo[2,3-b]pyridine;5-isocyano-1H-pyrrolo[2,3-b]pyridine is N#Cc1cnc2[nH]cc(-c3cccc(CCC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c3)c2c1.N#Cc1cnc2c(c1)c(-c1cccc(CCC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c1)cn2S(=O)(=O)c1ccccc1.O=C(CCc1cccc(B(O)O)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.[C-]#[N+]c1cnc2[nH]cc(I)c2c1.[C-]#[N+]c1cnc2[nH]ccc2c1.[C-]#[N+]c1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.[C-]#[N+]c1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.

What is the InChIKey of 1-(benzenesulfonyl)-3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(1-(benzenesulfonyl)-3-iodo-5-isocyanopyrrolo[2,3-b]pyridine);[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-5-isocyano-1H-pyrrolo[2,3-b]pyridine;5-isocyano-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is JZBWYPHUCBAITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24F2N4O4S.C29H20F2N4O2.C21H18BF2NO4.2C14H8IN3O2S.C8H4IN3.C8H5N3/c36-31-13-11-24(18-32(31)37)21-40-15-5-10-28(35(40)43)33(42)14-12-23-6-4-7-26(16-23)30-22-41(34-29(30)17-25(19-38)20-39-34)46(44,45)27-8-2-1-3-9-27;30-25-8-6-19(13-26(25)31)17-35-10-2-5-22(29(35)37)27(36)9-7-18-3-1-4-21(11-18)24-16-34-28-23(24)12-20(14-32)15-33-28;23-18-8-6-15(12-19(18)24)13-25-10-2-5-17(21(25)27)20(26)9-7-14-3-1-4-16(11-14)22(28)29;2*1-16-10-7-12-13(15)9-18(14(12)17-8-10)21(19,20)11-5-3-2-4-6-11;1-10-5-2-6-7(9)4-12-8(6)11-3-5;1-9-7-4-6-2-3-10-8(6)11-5-7/h1-11,13,15-18,20,22H,12,14,21H2;1-6,8,10-13,15-16H,7,9,17H2,(H,33,34);1-6,8,10-12,28-29H,7,9,13H2;2*2-9H;2-4H,(H,11,12);2-5H,(H,10,11).

What are the key properties of 1-(benzenesulfonyl)-3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(1-(benzenesulfonyl)-3-iodo-5-isocyanopyrrolo[2,3-b]pyridine);[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-5-isocyano-1H-pyrrolo[2,3-b]pyridine;5-isocyano-1H-pyrrolo[2,3-b]pyridine?

1-(benzenesulfonyl)-3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(1-(benzenesulfonyl)-3-iodo-5-isocyanopyrrolo[2,3-b]pyridine);[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-5-isocyano-1H-pyrrolo[2,3-b]pyridine;5-isocyano-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 2756.96 g/mol, XLogP of 24.88, 27 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(1-(benzenesulfonyl)-3-iodo-5-isocyanopyrrolo[2,3-b]pyridine);[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;3-iodo-5-isocyano-1H-pyrrolo[2,3-b]pyridine;5-isocyano-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159066238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).