4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromopyridine-2-carbonitrile;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid

C₈₉H₆₈BBrF₄N₁₄O₁₃S₃ — CID 158411472

About 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromopyridine-2-carbonitrile;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid

4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromopyridine-2-carbonitrile;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid (PubChem CID 158411472) has the molecular formula C₈₉H₆₈BBrF₄N₁₄O₁₃S₃ and a molecular weight of 1804.52 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromopyridine-2-carbonitrile;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromopyridine-2-carbonitrile;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
• PubChem CID: 158411472
• Molecular Formula: C₈₉H₆₈BBrF₄N₁₄O₁₃S₃
• Molecular Weight: 1804.52 g/mol
• Exact Mass: 1802.35
• IUPAC Name: 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromopyridine-2-carbonitrile;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
• SMILES: CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)OC1(C)C.N#Cc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)ccn1.N#Cc1cc(Br)ccn1.O=C(NCc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)ccn1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(O)c1cccn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C32H23F2N5O4S.C19H21BN2O4S.C19H12N4O2S.C13H9F2NO3.C6H3BrN2/c33-28-11-10-21(16-29(28)34)19-38-15-5-9-26(32(38)41)31(40)37-18-23-17-22(12-14-35-23)27-20-39(30-25(27)8-4-13-36-30)44(42,43)24-6-2-1-3-7-24;1-18(2)19(3,4)26-20(25-18)16-13-22(17-15(16)11-8-12-21-17)27(23,24)14-9-6-5-7-10-14;20-12-15-11-14(8-10-21-15)18-13-23(19-17(18)7-4-9-22-19)26(24,25)16-5-2-1-3-6-16;14-10-4-3-8(6-11(10)15)7-16-5-1-2-9(12(16)17)13(18)19;7-5-1-2-9-6(3-5)4-8/h1-17,20H,18-19H2,(H,37,40);5-13H,1-4H3;1-11,13H;1-6H,7H2,(H,18,19);1-3H
• InChIKey: GZJFEUJKCZMMDK-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 370.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1804.52
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	2
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 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromopyridine-2-carbonitrile;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid?

The IUPAC name of 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromopyridine-2-carbonitrile;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid (CID 158411472) is 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromopyridine-2-carbonitrile;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid.

What is the SMILES notation for 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromopyridine-2-carbonitrile;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid?

The canonical SMILES for 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromopyridine-2-carbonitrile;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid is CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)OC1(C)C.N#Cc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)ccn1.N#Cc1cc(Br)ccn1.O=C(NCc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)ccn1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.

What is the InChIKey of 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromopyridine-2-carbonitrile;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid?

The InChIKey is GZJFEUJKCZMMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F2N5O4S.C19H21BN2O4S.C19H12N4O2S.C13H9F2NO3.C6H3BrN2/c33-28-11-10-21(16-29(28)34)19-38-15-5-9-26(32(38)41)31(40)37-18-23-17-22(12-14-35-23)27-20-39(30-25(27)8-4-13-36-30)44(42,43)24-6-2-1-3-7-24;1-18(2)19(3,4)26-20(25-18)16-13-22(17-15(16)11-8-12-21-17)27(23,24)14-9-6-5-7-10-14;20-12-15-11-14(8-10-21-15)18-13-23(19-17(18)7-4-9-22-19)26(24,25)16-5-2-1-3-6-16;14-10-4-3-8(6-11(10)15)7-16-5-1-2-9(12(16)17)13(18)19;7-5-1-2-9-6(3-5)4-8/h1-17,20H,18-19H2,(H,37,40);5-13H,1-4H3;1-11,13H;1-6H,7H2,(H,18,19);1-3H.

What are the key properties of 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromopyridine-2-carbonitrile;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid?

4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromopyridine-2-carbonitrile;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid has a molecular weight of 1804.52 g/mol, XLogP of 14.12, 17 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile;N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromopyridine-2-carbonitrile;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 158411472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158411472 — identifiers, structure, computed properties (public domain)

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