5-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile

C26H20N4O2 — CID 71569845

IUPAC5-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1ccc(-c2cnc3[nH]cc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3c2)cc1
InChIInChI=1S/C26H20N4O2/c27-13-17-1-3-18(4-2-17)21-12-23-24(16-30-26(23)29-15-21)19-5-6-25(20(11-19)14-28)32-22-7-9-31-10-8-22/h1-6,11-12,15-16,22H,7-10H2,(H,29,30)
InChIKeyRIEQIMDEIGVMAX-UHFFFAOYSA-N
MW420.47 g/mol
LogP5.20
Rot. Bonds4

About 5-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile

5-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 71569845) has the molecular formula C26H20N4O2 and a molecular weight of 420.47 g/mol. Its IUPAC name is 5-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID71569845
Molecular FormulaC26H20N4O2
Molecular Weight420.47 g/mol
Exact Mass420.16
IUPAC Name5-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1ccc(-c2cnc3[nH]cc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3c2)cc1
InChIInChI=1S/C26H20N4O2/c27-13-17-1-3-18(4-2-17)21-12-23-24(16-30-26(23)29-15-21)19-5-6-25(20(11-19)14-28)32-22-7-9-31-10-8-22/h1-6,11-12,15-16,22H,7-10H2,(H,29,30)
InChIKeyRIEQIMDEIGVMAX-UHFFFAOYSA-N
XLogP5.20
TPSA94.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile (CID 71569845) is 5-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1ccc(-c2cnc3[nH]cc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3c2)cc1.
What is the InChIKey of 5-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is RIEQIMDEIGVMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O2/c27-13-17-1-3-18(4-2-17)21-12-23-24(16-30-26(23)29-15-21)19-5-6-25(20(11-19)14-28)32-22-7-9-31-10-8-22/h1-6,11-12,15-16,22H,7-10H2,(H,29,30).
What are the key properties of 5-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 420.47 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 71569845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).