3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile

C25H20N6O2S — CID 59811968

IUPAC3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile
SMILESCN(C)c1ccc(-c2cnc3[nH]cc(-c4cnn(S(=O)(=O)c5cccc(C#N)c5)c4)c3c2)cc1
InChIInChI=1S/C25H20N6O2S/c1-30(2)21-8-6-18(7-9-21)19-11-23-24(15-28-25(23)27-13-19)20-14-29-31(16-20)34(32,33)22-5-3-4-17(10-22)12-26/h3-11,13-16H,1-2H3,(H,27,28)
InChIKeyJDQRLKBLRGRIDZ-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.27
Rot. Bonds5

About 3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile

3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile (PubChem CID 59811968) has the molecular formula C25H20N6O2S and a molecular weight of 468.54 g/mol. Its IUPAC name is 3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile
PubChem CID59811968
Molecular FormulaC25H20N6O2S
Molecular Weight468.54 g/mol
Exact Mass468.14
IUPAC Name3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile
SMILESCN(C)c1ccc(-c2cnc3[nH]cc(-c4cnn(S(=O)(=O)c5cccc(C#N)c5)c4)c3c2)cc1
InChIInChI=1S/C25H20N6O2S/c1-30(2)21-8-6-18(7-9-21)19-11-23-24(15-28-25(23)27-13-19)20-14-29-31(16-20)34(32,33)22-5-3-4-17(10-22)12-26/h3-11,13-16H,1-2H3,(H,27,28)
InChIKeyJDQRLKBLRGRIDZ-UHFFFAOYSA-N
XLogP4.27
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile (CID 59811968) is 3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile is CN(C)c1ccc(-c2cnc3[nH]cc(-c4cnn(S(=O)(=O)c5cccc(C#N)c5)c4)c3c2)cc1.
What is the InChIKey of 3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile?
The InChIKey is JDQRLKBLRGRIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O2S/c1-30(2)21-8-6-18(7-9-21)19-11-23-24(15-28-25(23)27-13-19)20-14-29-31(16-20)34(32,33)22-5-3-4-17(10-22)12-26/h3-11,13-16H,1-2H3,(H,27,28).
What are the key properties of 3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile?
3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile has a molecular weight of 468.54 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 59811968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).