5-[6-ethyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile

C23H16FN5O — CID 24886612

IUPAC5-[6-ethyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile
SMILESCCc1ccc(Cc2[nH]nc3ncccc23)c(F)c1Oc1cc(C#N)cc(C#N)c1
InChIInChI=1S/C23H16FN5O/c1-2-16-5-6-17(11-20-19-4-3-7-27-23(19)29-28-20)21(24)22(16)30-18-9-14(12-25)8-15(10-18)13-26/h3-10H,2,11H2,1H3,(H,27,28,29)
InChIKeyJTPGWGOVNIYDIF-UHFFFAOYSA-N
MW397.41 g/mol
LogP4.79
Rot. Bonds5

About 5-[6-ethyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile

5-[6-ethyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile (PubChem CID 24886612) has the molecular formula C23H16FN5O and a molecular weight of 397.41 g/mol. Its IUPAC name is 5-[6-ethyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[6-ethyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile
PubChem CID24886612
Molecular FormulaC23H16FN5O
Molecular Weight397.41 g/mol
Exact Mass397.13
IUPAC Name5-[6-ethyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile
SMILESCCc1ccc(Cc2[nH]nc3ncccc23)c(F)c1Oc1cc(C#N)cc(C#N)c1
InChIInChI=1S/C23H16FN5O/c1-2-16-5-6-17(11-20-19-4-3-7-27-23(19)29-28-20)21(24)22(16)30-18-9-14(12-25)8-15(10-18)13-26/h3-10H,2,11H2,1H3,(H,27,28,29)
InChIKeyJTPGWGOVNIYDIF-UHFFFAOYSA-N
XLogP4.79
TPSA98.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[6-cyclopropyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile
CID 24885668
3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
CID 24885897
3-[6-bromo-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
CID 24885898
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-[6-ethyl-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile
CID 58847545
3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2H-indazole-7-carbonitrile
CID 24885899
3-chloro-5-[[2-oxo-6-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-1H-pyridin-4-yl]oxy]benzonitrile
CID 42644394
5-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzene-1,3-dicarbonitrile
CID 11372828
3-[3-bromo-2-fluoro-6-[(1H-pyrazolo[5,4-b]pyridin-3-ylamino)methyl]phenoxy]-5-chlorobenzonitrile
CID 25031586
3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-c]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
CID 24886140
3-[6-bromo-2-fluoro-3-[2-(2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]phenoxy]-5-chlorobenzonitrile
CID 59848318

Frequently Asked Questions

What is the IUPAC name of 5-[6-ethyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[6-ethyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile (CID 24886612) is 5-[6-ethyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[6-ethyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[6-ethyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile is CCc1ccc(Cc2[nH]nc3ncccc23)c(F)c1Oc1cc(C#N)cc(C#N)c1.
What is the InChIKey of 5-[6-ethyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile?
The InChIKey is JTPGWGOVNIYDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O/c1-2-16-5-6-17(11-20-19-4-3-7-27-23(19)29-28-20)21(24)22(16)30-18-9-14(12-25)8-15(10-18)13-26/h3-10H,2,11H2,1H3,(H,27,28,29).
What are the key properties of 5-[6-ethyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile?
5-[6-ethyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile has a molecular weight of 397.41 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-ethyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 24886612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).