3-(3-chlorophenyl)-4-(3,3-difluorocyclobutyl)-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile

C23H15ClF2N4 — CID 134137686

IUPAC3-(3-chlorophenyl)-4-(3,3-difluorocyclobutyl)-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc2n[nH]c(-c3cccc(Cl)c3)c2c1C1CC(F)(F)C1
InChIInChI=1S/C23H15ClF2N4/c24-16-8-4-7-14(9-16)21-19-18(15-10-23(25,26)11-15)17(12-27)20(28-22(19)30-29-21)13-5-2-1-3-6-13/h1-9,15H,10-11H2,(H,28,29,30)
InChIKeyXCIPELTVZBPBSP-UHFFFAOYSA-N
MW420.85 g/mol
LogP6.33
Rot. Bonds3

About 3-(3-chlorophenyl)-4-(3,3-difluorocyclobutyl)-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile

3-(3-chlorophenyl)-4-(3,3-difluorocyclobutyl)-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile (PubChem CID 134137686) has the molecular formula C23H15ClF2N4 and a molecular weight of 420.85 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-(3,3-difluorocyclobutyl)-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-(3,3-difluorocyclobutyl)-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
PubChem CID134137686
Molecular FormulaC23H15ClF2N4
Molecular Weight420.85 g/mol
Exact Mass420.10
IUPAC Name3-(3-chlorophenyl)-4-(3,3-difluorocyclobutyl)-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc2n[nH]c(-c3cccc(Cl)c3)c2c1C1CC(F)(F)C1
InChIInChI=1S/C23H15ClF2N4/c24-16-8-4-7-14(9-16)21-19-18(15-10-23(25,26)11-15)17(12-27)20(28-22(19)30-29-21)13-5-2-1-3-6-13/h1-9,15H,10-11H2,(H,28,29,30)
InChIKeyXCIPELTVZBPBSP-UHFFFAOYSA-N
XLogP6.33
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.85
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-(3,3-difluorocyclobutyl)-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The IUPAC name of 3-(3-chlorophenyl)-4-(3,3-difluorocyclobutyl)-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile (CID 134137686) is 3-(3-chlorophenyl)-4-(3,3-difluorocyclobutyl)-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3-(3-chlorophenyl)-4-(3,3-difluorocyclobutyl)-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 3-(3-chlorophenyl)-4-(3,3-difluorocyclobutyl)-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc2n[nH]c(-c3cccc(Cl)c3)c2c1C1CC(F)(F)C1.
What is the InChIKey of 3-(3-chlorophenyl)-4-(3,3-difluorocyclobutyl)-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The InChIKey is XCIPELTVZBPBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF2N4/c24-16-8-4-7-14(9-16)21-19-18(15-10-23(25,26)11-15)17(12-27)20(28-22(19)30-29-21)13-5-2-1-3-6-13/h1-9,15H,10-11H2,(H,28,29,30).
What are the key properties of 3-(3-chlorophenyl)-4-(3,3-difluorocyclobutyl)-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
3-(3-chlorophenyl)-4-(3,3-difluorocyclobutyl)-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile has a molecular weight of 420.85 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-(3,3-difluorocyclobutyl)-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 134137686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).