3-chloro-5-[[2-oxo-6-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-1H-pyridin-4-yl]oxy]benzonitrile

C20H14ClN5O2 — CID 42644394

IUPAC3-chloro-5-[[2-oxo-6-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-1H-pyridin-4-yl]oxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2cc(CCc3[nH]nc4ncccc34)[nH]c(=O)c2)c1
InChIInChI=1S/C20H14ClN5O2/c21-13-6-12(11-22)7-15(8-13)28-16-9-14(24-19(27)10-16)3-4-18-17-2-1-5-23-20(17)26-25-18/h1-2,5-10H,3-4H2,(H,24,27)(H,23,25,26)
InChIKeyGIOABAWLXRZDTF-UHFFFAOYSA-N
MW391.82 g/mol
LogP3.75
Rot. Bonds5

About 3-chloro-5-[[2-oxo-6-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-1H-pyridin-4-yl]oxy]benzonitrile

3-chloro-5-[[2-oxo-6-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-1H-pyridin-4-yl]oxy]benzonitrile (PubChem CID 42644394) has the molecular formula C20H14ClN5O2 and a molecular weight of 391.82 g/mol. Its IUPAC name is 3-chloro-5-[[2-oxo-6-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-1H-pyridin-4-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[[2-oxo-6-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-1H-pyridin-4-yl]oxy]benzonitrile
PubChem CID42644394
Molecular FormulaC20H14ClN5O2
Molecular Weight391.82 g/mol
Exact Mass391.08
IUPAC Name3-chloro-5-[[2-oxo-6-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-1H-pyridin-4-yl]oxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2cc(CCc3[nH]nc4ncccc34)[nH]c(=O)c2)c1
InChIInChI=1S/C20H14ClN5O2/c21-13-6-12(11-22)7-15(8-13)28-16-9-14(24-19(27)10-16)3-4-18-17-2-1-5-23-20(17)26-25-18/h1-2,5-10H,3-4H2,(H,24,27)(H,23,25,26)
InChIKeyGIOABAWLXRZDTF-UHFFFAOYSA-N
XLogP3.75
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-5-[[3-chloro-2-oxo-6-(2-pyridin-2-ylethyl)-1H-pyridin-4-yl]oxy]benzonitrile
CID 46178784
5-[6-ethyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile
CID 24886612
3-[6-bromo-2-fluoro-3-[2-(2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]phenoxy]-5-chlorobenzonitrile
CID 59848318
3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
CID 24885897
5-[6-cyclopropyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile
CID 24885668
3-chloro-5-[[3-methyl-2-oxo-5-(2-pyridin-4-yloxyethyl)-1H-pyridin-4-yl]oxy]benzonitrile
CID 91588000
3-chloro-5-[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]oxybenzonitrile
CID 121355291
3-[6-bromo-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
CID 24885898
3-[3-bromo-2-fluoro-6-[(1H-pyrazolo[5,4-b]pyridin-3-ylamino)methyl]phenoxy]-5-chlorobenzonitrile
CID 25031586
3-[6-bromo-2-fluoro-3-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
CID 24885670
3-[6-bromo-3-[(6-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-fluorophenoxy]-5-chlorobenzonitrile
CID 24885260
3-chloro-5-[2-chloro-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile
CID 25028003

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[2-oxo-6-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-1H-pyridin-4-yl]oxy]benzonitrile?
The IUPAC name of 3-chloro-5-[[2-oxo-6-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-1H-pyridin-4-yl]oxy]benzonitrile (CID 42644394) is 3-chloro-5-[[2-oxo-6-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-1H-pyridin-4-yl]oxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[[2-oxo-6-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-1H-pyridin-4-yl]oxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[[2-oxo-6-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-1H-pyridin-4-yl]oxy]benzonitrile is N#Cc1cc(Cl)cc(Oc2cc(CCc3[nH]nc4ncccc34)[nH]c(=O)c2)c1.
What is the InChIKey of 3-chloro-5-[[2-oxo-6-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-1H-pyridin-4-yl]oxy]benzonitrile?
The InChIKey is GIOABAWLXRZDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O2/c21-13-6-12(11-22)7-15(8-13)28-16-9-14(24-19(27)10-16)3-4-18-17-2-1-5-23-20(17)26-25-18/h1-2,5-10H,3-4H2,(H,24,27)(H,23,25,26).
What are the key properties of 3-chloro-5-[[2-oxo-6-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-1H-pyridin-4-yl]oxy]benzonitrile?
3-chloro-5-[[2-oxo-6-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-1H-pyridin-4-yl]oxy]benzonitrile has a molecular weight of 391.82 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2-oxo-6-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-1H-pyridin-4-yl]oxy]benzonitrile is sourced from PubChem (CID 42644394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).