3-chloro-5-[[4-methyl-2-oxo-1-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-3-pyridinyl]oxy]benzonitrile

C21H16ClN5O2 — CID 42644873

IUPAC3-chloro-5-[[4-methyl-2-oxo-1-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-3-pyridinyl]oxy]benzonitrile
SMILESCc1ccn(CCc2[nH]nc3ncccc23)c(=O)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C21H16ClN5O2/c1-13-4-7-27(8-5-18-17-3-2-6-24-20(17)26-25-18)21(28)19(13)29-16-10-14(12-23)9-15(22)11-16/h2-4,6-7,9-11H,5,8H2,1H3,(H,24,25,26)
InChIKeyXUIZIBCKVKBTGV-UHFFFAOYSA-N
MW405.85 g/mol
LogP3.99
Rot. Bonds5

About 3-chloro-5-[[4-methyl-2-oxo-1-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-3-pyridinyl]oxy]benzonitrile

3-chloro-5-[[4-methyl-2-oxo-1-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-3-pyridinyl]oxy]benzonitrile (PubChem CID 42644873) has the molecular formula C21H16ClN5O2 and a molecular weight of 405.85 g/mol. Its IUPAC name is 3-chloro-5-[[4-methyl-2-oxo-1-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-3-pyridinyl]oxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[[4-methyl-2-oxo-1-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-3-pyridinyl]oxy]benzonitrile
PubChem CID42644873
Molecular FormulaC21H16ClN5O2
Molecular Weight405.85 g/mol
Exact Mass405.10
IUPAC Name3-chloro-5-[[4-methyl-2-oxo-1-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-3-pyridinyl]oxy]benzonitrile
SMILESCc1ccn(CCc2[nH]nc3ncccc23)c(=O)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C21H16ClN5O2/c1-13-4-7-27(8-5-18-17-3-2-6-24-20(17)26-25-18)21(28)19(13)29-16-10-14(12-23)9-15(22)11-16/h2-4,6-7,9-11H,5,8H2,1H3,(H,24,25,26)
InChIKeyXUIZIBCKVKBTGV-UHFFFAOYSA-N
XLogP3.99
TPSA96.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-chloro-5-[[4-methyl-2-oxo-1-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-3-pyridinyl]oxy]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-chloro-5-[[4-methyl-2-oxo-1-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-3-pyridinyl]oxy]benzonitrile?
The IUPAC name of 3-chloro-5-[[4-methyl-2-oxo-1-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-3-pyridinyl]oxy]benzonitrile (CID 42644873) is 3-chloro-5-[[4-methyl-2-oxo-1-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-3-pyridinyl]oxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[[4-methyl-2-oxo-1-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-3-pyridinyl]oxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[[4-methyl-2-oxo-1-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-3-pyridinyl]oxy]benzonitrile is Cc1ccn(CCc2[nH]nc3ncccc23)c(=O)c1Oc1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-[[4-methyl-2-oxo-1-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-3-pyridinyl]oxy]benzonitrile?
The InChIKey is XUIZIBCKVKBTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O2/c1-13-4-7-27(8-5-18-17-3-2-6-24-20(17)26-25-18)21(28)19(13)29-16-10-14(12-23)9-15(22)11-16/h2-4,6-7,9-11H,5,8H2,1H3,(H,24,25,26).
What are the key properties of 3-chloro-5-[[4-methyl-2-oxo-1-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-3-pyridinyl]oxy]benzonitrile?
3-chloro-5-[[4-methyl-2-oxo-1-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-3-pyridinyl]oxy]benzonitrile has a molecular weight of 405.85 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[4-methyl-2-oxo-1-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-3-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 42644873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).