5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzene-1,3-dicarbonitrile

C21H11F3N6O2 — CID 42645108

IUPAC5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(Oc2c(C(F)(F)F)ccn(Cc3[nH]nc4ncccc34)c2=O)c1
InChIInChI=1S/C21H11F3N6O2/c22-21(23,24)16-3-5-30(11-17-15-2-1-4-27-19(15)29-28-17)20(31)18(16)32-14-7-12(9-25)6-13(8-14)10-26/h1-8H,11H2,(H,27,28,29)
InChIKeyCBFKUUGIHWKPLR-UHFFFAOYSA-N
MW436.35 g/mol
LogP3.72
Rot. Bonds4

About 5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzene-1,3-dicarbonitrile

5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzene-1,3-dicarbonitrile (PubChem CID 42645108) has the molecular formula C21H11F3N6O2 and a molecular weight of 436.35 g/mol. Its IUPAC name is 5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzene-1,3-dicarbonitrile
PubChem CID42645108
Molecular FormulaC21H11F3N6O2
Molecular Weight436.35 g/mol
Exact Mass436.09
IUPAC Name5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(Oc2c(C(F)(F)F)ccn(Cc3[nH]nc4ncccc34)c2=O)c1
InChIInChI=1S/C21H11F3N6O2/c22-21(23,24)16-3-5-30(11-17-15-2-1-4-27-19(15)29-28-17)20(31)18(16)32-14-7-12(9-25)6-13(8-14)10-26/h1-8H,11H2,(H,27,28,29)
InChIKeyCBFKUUGIHWKPLR-UHFFFAOYSA-N
XLogP3.72
TPSA120.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzene-1,3-dicarbonitrile (CID 42645108) is 5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(Oc2c(C(F)(F)F)ccn(Cc3[nH]nc4ncccc34)c2=O)c1.
What is the InChIKey of 5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzene-1,3-dicarbonitrile?
The InChIKey is CBFKUUGIHWKPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F3N6O2/c22-21(23,24)16-3-5-30(11-17-15-2-1-4-27-19(15)29-28-17)20(31)18(16)32-14-7-12(9-25)6-13(8-14)10-26/h1-8H,11H2,(H,27,28,29).
What are the key properties of 5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzene-1,3-dicarbonitrile?
5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzene-1,3-dicarbonitrile has a molecular weight of 436.35 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 42645108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).