4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile;2-fluoro-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C90H78BBrF3N13O8S2 — CID 157478997

IUPAC4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile;2-fluoro-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2ccc(F)c(C#N)c2)OC1(C)C.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCNCC5)cc4)cc23)ccc1F.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1F.O=S(=O)(c1ccccc1)n1c(-c2ccc(N3CCOCC3)cc2)cc2c(Br)ccnc21
InChIInChI=1S/C30H23FN4O3S.C24H20FN5.C23H20BrN3O3S.C13H15BFNO2/c31-28-11-8-22(18-23(28)20-32)26-12-13-33-30-27(26)19-29(35(30)39(36,37)25-4-2-1-3-5-25)21-6-9-24(10-7-21)34-14-16-38-17-15-34;25-22-6-3-17(13-18(22)15-26)20-7-8-28-24-21(20)14-23(29-24)16-1-4-19(5-2-16)30-11-9-27-10-12-30;24-21-10-11-25-23-20(21)16-22(27(23)31(28,29)19-4-2-1-3-5-19)17-6-8-18(9-7-17)26-12-14-30-15-13-26;1-12(2)13(3,4)18-14(17-12)10-5-6-11(15)9(7-10)8-16/h1-13,18-19H,14-17H2;1-8,13-14,27H,9-12H2,(H,28,29);1-11,16H,12-15H2;5-7H,1-4H3
InChIKeyBVXYLPQTSMJIAS-UHFFFAOYSA-N
MW1681.54 g/mol
LogP16.31
Rot. Bonds13

About 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile;2-fluoro-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile;2-fluoro-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 157478997) has the molecular formula C90H78BBrF3N13O8S2 and a molecular weight of 1681.54 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile;2-fluoro-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile;2-fluoro-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID157478997
Molecular FormulaC90H78BBrF3N13O8S2
Molecular Weight1681.54 g/mol
Exact Mass1679.48
IUPAC Name4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile;2-fluoro-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2ccc(F)c(C#N)c2)OC1(C)C.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCNCC5)cc4)cc23)ccc1F.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1F.O=S(=O)(c1ccccc1)n1c(-c2ccc(N3CCOCC3)cc2)cc2c(Br)ccnc21
InChIInChI=1S/C30H23FN4O3S.C24H20FN5.C23H20BrN3O3S.C13H15BFNO2/c31-28-11-8-22(18-23(28)20-32)26-12-13-33-30-27(26)19-29(35(30)39(36,37)25-4-2-1-3-5-25)21-6-9-24(10-7-21)34-14-16-38-17-15-34;25-22-6-3-17(13-18(22)15-26)20-7-8-28-24-21(20)14-23(29-24)16-1-4-19(5-2-16)30-11-9-27-10-12-30;24-21-10-11-25-23-20(21)16-22(27(23)31(28,29)19-4-2-1-3-5-19)17-6-8-18(9-7-17)26-12-14-30-15-13-26;1-12(2)13(3,4)18-14(17-12)10-5-6-11(15)9(7-10)8-16/h1-13,18-19H,14-17H2;1-8,13-14,27H,9-12H2,(H,28,29);1-11,16H,12-15H2;5-7H,1-4H3
InChIKeyBVXYLPQTSMJIAS-UHFFFAOYSA-N
XLogP16.31
TPSA262.64 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001681.54
LogP ≤ 516.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile;2-fluoro-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile with MolForge

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Related Compounds

4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methylbenzonitrile;2-methyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
CID 158133162
1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;3-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
CID 158353022
6-bromopyridine-2-sulfonyl chloride;bis(1-[(6-bromo-2-pyridinyl)sulfonyl]pyrrolidine-3-carbonitrile);1-[[6-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]sulfonyl]pyrrolidine-3-carbonitrile;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine;pyrrolidine-3-carbonitrile
CID 158407060
CID 159973961
CID 159973961
CID 160124258
CID 160124258
5-bromo-3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine;5-(1H-indol-5-yl)-6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine
CID 160460639
4-bromo-1-methylpyrrole-2-carbonitrile;deca-1,3,5,7,9-pentayne;4-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]morpholine;1-methyl-4-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyrrole-2-carbonitrile;1-methyl-4-(4-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2-carbonitrile;bis(1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-2-carbonitrile);bis(nona-1,3,5,7-tetrayne);penta-1,3-diyne;tetrabutylazanium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;fluoride
CID 160937727
CID 160965770
CID 160965770
2-amino-5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-bromobenzonitrile;2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 161060380
4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile;2-fluoro-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 161415244
2-aminoethanol;1-(benzenesulfonyl)-4-bromo-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromobenzenesulfonyl chloride;4-bromo-N-(2-hydroxyethyl)benzenesulfonamide;N-(2-hydroxyethyl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 161604561

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile;2-fluoro-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile;2-fluoro-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 157478997) is 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile;2-fluoro-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile;2-fluoro-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile;2-fluoro-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC1(C)OB(c2ccc(F)c(C#N)c2)OC1(C)C.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCNCC5)cc4)cc23)ccc1F.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1F.O=S(=O)(c1ccccc1)n1c(-c2ccc(N3CCOCC3)cc2)cc2c(Br)ccnc21.
What is the InChIKey of 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile;2-fluoro-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is BVXYLPQTSMJIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN4O3S.C24H20FN5.C23H20BrN3O3S.C13H15BFNO2/c31-28-11-8-22(18-23(28)20-32)26-12-13-33-30-27(26)19-29(35(30)39(36,37)25-4-2-1-3-5-25)21-6-9-24(10-7-21)34-14-16-38-17-15-34;25-22-6-3-17(13-18(22)15-26)20-7-8-28-24-21(20)14-23(29-24)16-1-4-19(5-2-16)30-11-9-27-10-12-30;24-21-10-11-25-23-20(21)16-22(27(23)31(28,29)19-4-2-1-3-5-19)17-6-8-18(9-7-17)26-12-14-30-15-13-26;1-12(2)13(3,4)18-14(17-12)10-5-6-11(15)9(7-10)8-16/h1-13,18-19H,14-17H2;1-8,13-14,27H,9-12H2,(H,28,29);1-11,16H,12-15H2;5-7H,1-4H3.
What are the key properties of 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile;2-fluoro-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile;2-fluoro-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 1681.54 g/mol, XLogP of 16.31, 13 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile;2-fluoro-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 157478997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).