3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile

C21H18N6O3S — CID 167545620

IUPAC3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CC2CC(Nc3c(-c4nnco4)cnc4[nH]ccc34)C2)c1
InChIInChI=1S/C21H18N6O3S/c22-9-13-2-1-3-16(8-13)31(28,29)11-14-6-15(7-14)26-19-17-4-5-23-20(17)24-10-18(19)21-27-25-12-30-21/h1-5,8,10,12,14-15H,6-7,11H2,(H2,23,24,26)
InChIKeyLDBQSBNKVJARRS-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.15
Rot. Bonds6

About 3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile

3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile (PubChem CID 167545620) has the molecular formula C21H18N6O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is 3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
PubChem CID167545620
Molecular FormulaC21H18N6O3S
Molecular Weight434.48 g/mol
Exact Mass434.12
IUPAC Name3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CC2CC(Nc3c(-c4nnco4)cnc4[nH]ccc34)C2)c1
InChIInChI=1S/C21H18N6O3S/c22-9-13-2-1-3-16(8-13)31(28,29)11-14-6-15(7-14)26-19-17-4-5-23-20(17)24-10-18(19)21-27-25-12-30-21/h1-5,8,10,12,14-15H,6-7,11H2,(H2,23,24,26)
InChIKeyLDBQSBNKVJARRS-UHFFFAOYSA-N
XLogP3.15
TPSA137.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]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 3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?
The IUPAC name of 3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile (CID 167545620) is 3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?
The canonical SMILES for 3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)CC2CC(Nc3c(-c4nnco4)cnc4[nH]ccc34)C2)c1.
What is the InChIKey of 3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?
The InChIKey is LDBQSBNKVJARRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3S/c22-9-13-2-1-3-16(8-13)31(28,29)11-14-6-15(7-14)26-19-17-4-5-23-20(17)24-10-18(19)21-27-25-12-30-21/h1-5,8,10,12,14-15H,6-7,11H2,(H2,23,24,26).
What are the key properties of 3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?
3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile has a molecular weight of 434.48 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile is sourced from PubChem (CID 167545620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).