3-chloro-5-[6-chloro-3-[[5-(4-chloro-1-methylpyrazolo[3,4-b]pyridin-5-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile

C23H12Cl3FN6O2 — CID 69174668

About 3-chloro-5-[6-chloro-3-[[5-(4-chloro-1-methylpyrazolo[3,4-b]pyridin-5-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile

3-chloro-5-[6-chloro-3-[[5-(4-chloro-1-methylpyrazolo[3,4-b]pyridin-5-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile (PubChem CID 69174668) has the molecular formula C23H12Cl3FN6O2 and a molecular weight of 529.75 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-3-[[5-(4-chloro-1-methylpyrazolo[3,4-b]pyridin-5-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[6-chloro-3-[[5-(4-chloro-1-methylpyrazolo[3,4-b]pyridin-5-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
• PubChem CID: 69174668
• Molecular Formula: C23H12Cl3FN6O2
• Molecular Weight: 529.75 g/mol
• Exact Mass: 528.01
• IUPAC Name: 3-chloro-5-[6-chloro-3-[[5-(4-chloro-1-methylpyrazolo[3,4-b]pyridin-5-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
• SMILES: Cn1ncc2c(Cl)c(-c3nnc(Cc4ccc(Cl)c(Oc5cc(Cl)cc(C#N)c5)c4F)o3)cnc21
• InChI: InChI=1S/C23H12Cl3FN6O2/c1-33-22-15(10-30-33)19(26)16(9-29-22)23-32-31-18(35-23)6-12-2-3-17(25)21(20(12)27)34-14-5-11(8-28)4-13(24)7-14/h2-5,7,9-10H,6H2,1H3
• InChIKey: FQCAJGMALAAAHK-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 102.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.75
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-chloro-3-[[5-(4-chloro-1-methylpyrazolo[3,4-b]pyridin-5-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile?

The IUPAC name of 3-chloro-5-[6-chloro-3-[[5-(4-chloro-1-methylpyrazolo[3,4-b]pyridin-5-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile (CID 69174668) is 3-chloro-5-[6-chloro-3-[[5-(4-chloro-1-methylpyrazolo[3,4-b]pyridin-5-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile.

What is the SMILES notation for 3-chloro-5-[6-chloro-3-[[5-(4-chloro-1-methylpyrazolo[3,4-b]pyridin-5-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile?

The canonical SMILES for 3-chloro-5-[6-chloro-3-[[5-(4-chloro-1-methylpyrazolo[3,4-b]pyridin-5-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile is Cn1ncc2c(Cl)c(-c3nnc(Cc4ccc(Cl)c(Oc5cc(Cl)cc(C#N)c5)c4F)o3)cnc21.

What is the InChIKey of 3-chloro-5-[6-chloro-3-[[5-(4-chloro-1-methylpyrazolo[3,4-b]pyridin-5-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile?

The InChIKey is FQCAJGMALAAAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Cl3FN6O2/c1-33-22-15(10-30-33)19(26)16(9-29-22)23-32-31-18(35-23)6-12-2-3-17(25)21(20(12)27)34-14-5-11(8-28)4-13(24)7-14/h2-5,7,9-10H,6H2,1H3.

What are the key properties of 3-chloro-5-[6-chloro-3-[[5-(4-chloro-1-methylpyrazolo[3,4-b]pyridin-5-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile?

3-chloro-5-[6-chloro-3-[[5-(4-chloro-1-methylpyrazolo[3,4-b]pyridin-5-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile has a molecular weight of 529.75 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[6-chloro-3-[[5-(4-chloro-1-methylpyrazolo[3,4-b]pyridin-5-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile is sourced from PubChem (CID 69174668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).