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

C20H11ClF3N5O2 — CID 42644874

IUPAC3-chloro-5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(Cc3[nH]nc4ncccc34)c2=O)c1
InChIInChI=1S/C20H11ClF3N5O2/c21-12-6-11(9-25)7-13(8-12)31-17-15(20(22,23)24)3-5-29(19(17)30)10-16-14-2-1-4-26-18(14)28-27-16/h1-8H,10H2,(H,26,27,28)
InChIKeyCVAURPNMBSXXSS-UHFFFAOYSA-N
MW445.79 g/mol
LogP4.50
Rot. Bonds4

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

3-chloro-5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile (PubChem CID 42644874) has the molecular formula C20H11ClF3N5O2 and a molecular weight of 445.79 g/mol. Its IUPAC name is 3-chloro-5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
PubChem CID42644874
Molecular FormulaC20H11ClF3N5O2
Molecular Weight445.79 g/mol
Exact Mass445.06
IUPAC Name3-chloro-5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(Cc3[nH]nc4ncccc34)c2=O)c1
InChIInChI=1S/C20H11ClF3N5O2/c21-12-6-11(9-25)7-13(8-12)31-17-15(20(22,23)24)3-5-29(19(17)30)10-16-14-2-1-4-26-18(14)28-27-16/h1-8H,10H2,(H,26,27,28)
InChIKeyCVAURPNMBSXXSS-UHFFFAOYSA-N
XLogP4.50
TPSA96.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.79
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile?
The IUPAC name of 3-chloro-5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile (CID 42644874) is 3-chloro-5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile is N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(Cc3[nH]nc4ncccc34)c2=O)c1.
What is the InChIKey of 3-chloro-5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile?
The InChIKey is CVAURPNMBSXXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF3N5O2/c21-12-6-11(9-25)7-13(8-12)31-17-15(20(22,23)24)3-5-29(19(17)30)10-16-14-2-1-4-26-18(14)28-27-16/h1-8H,10H2,(H,26,27,28).
What are the key properties of 3-chloro-5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile?
3-chloro-5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile has a molecular weight of 445.79 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 42644874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).