1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,3-b]pyridine;2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]acetonitrile

C44H33N13O4S4 — CID 159926678

IUPAC1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,3-b]pyridine;2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]acetonitrile
SMILESCSc1nccc(-c2cn(CC#N)nc2-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1.CSc1nccc(-c2cn[nH]c2-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1
InChIInChI=1S/C23H17N7O2S2.C21H16N6O2S2/c1-33-23-25-10-7-20(27-23)19-15-29(12-9-24)28-21(19)17-13-16-8-11-30(22(16)26-14-17)34(31,32)18-5-3-2-4-6-18;1-30-21-22-9-7-18(25-21)17-13-24-26-19(17)15-11-14-8-10-27(20(14)23-12-15)31(28,29)16-5-3-2-4-6-16/h2-8,10-11,13-15H,12H2,1H3;2-13H,1H3,(H,24,26)
InChIKeyNZCJAGRXPDORAR-UHFFFAOYSA-N
MW936.10 g/mol
LogP7.68
Rot. Bonds11

About 1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,3-b]pyridine;2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]acetonitrile

1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,3-b]pyridine;2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]acetonitrile (PubChem CID 159926678) has the molecular formula C44H33N13O4S4 and a molecular weight of 936.10 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,3-b]pyridine;2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,3-b]pyridine;2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]acetonitrile
PubChem CID159926678
Molecular FormulaC44H33N13O4S4
Molecular Weight936.10 g/mol
Exact Mass935.17
IUPAC Name1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,3-b]pyridine;2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]acetonitrile
SMILESCSc1nccc(-c2cn(CC#N)nc2-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1.CSc1nccc(-c2cn[nH]c2-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1
InChIInChI=1S/C23H17N7O2S2.C21H16N6O2S2/c1-33-23-25-10-7-20(27-23)19-15-29(12-9-24)28-21(19)17-13-16-8-11-30(22(16)26-14-17)34(31,32)18-5-3-2-4-6-18;1-30-21-22-9-7-18(25-21)17-13-24-26-19(17)15-11-14-8-10-27(20(14)23-12-15)31(28,29)16-5-3-2-4-6-16/h2-8,10-11,13-15H,12H2,1H3;2-13H,1H3,(H,24,26)
InChIKeyNZCJAGRXPDORAR-UHFFFAOYSA-N
XLogP7.68
TPSA225.77 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.10
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Analyze 1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,3-b]pyridine;2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]acetonitrile with MolForge

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Related Compounds

1-(Benzenesulfonyl)-5-[1-(2,2-difluoroethyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine
CID 135389908
N-[6-(2,4-difluorophenyl)-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-3-[4-[3-[2-(2,4-difluorophenyl)-6-(propylsulfonylamino)-4-pyridinyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propane-1-sulfonamide
CID 156047652
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CID 161962699
5-{4-[2-(methylthio)pyrimidin-4-yl]-1H-pyrazol-3-yl}-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
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[3-(1-Benzenesulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-(2-methylsulfanyl-pyrimidin-4-yl)-pyrazol-1-yl]-acetonitrile
CID 57856275
[3-(1-Benzenesulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-(2-methanesulfonyl-pyrimidin-4-yl)-pyrazol-1-yl]-acetonitrile
CID 57856283
1H-Pyrrolo[2,3-b]pyridine, 1-(phenylsulfonyl)-5-(1H-pyrazol-3-yl)-
CID 57856306
1,2-Bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(2-pyridin-2-ylethyl)hydrazine
CID 68795431
4-[4-[1-(Benzenesulfonyl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]aniline
CID 68997711
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CID 71029754
N-[1-methyl-2-(1H-pyrazol-5-yl)-3-(3-pyrrolidin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 71090399
6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazol-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 71115492

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,3-b]pyridine;2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]acetonitrile?
The IUPAC name of 1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,3-b]pyridine;2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]acetonitrile (CID 159926678) is 1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,3-b]pyridine;2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,3-b]pyridine;2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]acetonitrile?
The canonical SMILES for 1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,3-b]pyridine;2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]acetonitrile is CSc1nccc(-c2cn(CC#N)nc2-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1.CSc1nccc(-c2cn[nH]c2-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1.
What is the InChIKey of 1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,3-b]pyridine;2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]acetonitrile?
The InChIKey is NZCJAGRXPDORAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N7O2S2.C21H16N6O2S2/c1-33-23-25-10-7-20(27-23)19-15-29(12-9-24)28-21(19)17-13-16-8-11-30(22(16)26-14-17)34(31,32)18-5-3-2-4-6-18;1-30-21-22-9-7-18(25-21)17-13-24-26-19(17)15-11-14-8-10-27(20(14)23-12-15)31(28,29)16-5-3-2-4-6-16/h2-8,10-11,13-15H,12H2,1H3;2-13H,1H3,(H,24,26).
What are the key properties of 1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,3-b]pyridine;2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]acetonitrile?
1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,3-b]pyridine;2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]acetonitrile has a molecular weight of 936.10 g/mol, XLogP of 7.68, 11 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,3-b]pyridine;2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 159926678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).