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

C22H20N6O3S — CID 167568798

IUPAC3-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
SMILESCc1nnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)o1
InChIInChI=1S/C22H20N6O3S/c1-13-27-28-22(31-13)19-11-25-21-18(5-6-24-21)20(19)26-16-7-15(8-16)12-32(29,30)17-4-2-3-14(9-17)10-23/h2-6,9,11,15-16H,7-8,12H2,1H3,(H2,24,25,26)
InChIKeyREYIGHPJNDEBRG-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.46
Rot. Bonds6

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

3-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile (PubChem CID 167568798) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 3-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
PubChem CID167568798
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name3-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
SMILESCc1nnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)o1
InChIInChI=1S/C22H20N6O3S/c1-13-27-28-22(31-13)19-11-25-21-18(5-6-24-21)20(19)26-16-7-15(8-16)12-32(29,30)17-4-2-3-14(9-17)10-23/h2-6,9,11,15-16H,7-8,12H2,1H3,(H2,24,25,26)
InChIKeyREYIGHPJNDEBRG-UHFFFAOYSA-N
XLogP3.46
TPSA137.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[5-(5-methyl-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-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile (CID 167568798) is 3-[[3-[[5-(5-methyl-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-(5-methyl-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-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile is Cc1nnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)o1.
What is the InChIKey of 3-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?
The InChIKey is REYIGHPJNDEBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-13-27-28-22(31-13)19-11-25-21-18(5-6-24-21)20(19)26-16-7-15(8-16)12-32(29,30)17-4-2-3-14(9-17)10-23/h2-6,9,11,15-16H,7-8,12H2,1H3,(H2,24,25,26).
What are the key properties of 3-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?
3-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile has a molecular weight of 448.51 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile is sourced from PubChem (CID 167568798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).