1-[4-[1-(cyanomethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H15F3N6O — CID 59592782

About 1-[4-[1-(cyanomethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[1-(cyanomethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 59592782) has the molecular formula C22H15F3N6O and a molecular weight of 436.40 g/mol. Its IUPAC name is 1-[4-[1-(cyanomethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[1-(cyanomethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 59592782
• Molecular Formula: C22H15F3N6O
• Molecular Weight: 436.40 g/mol
• Exact Mass: 436.13
• IUPAC Name: 1-[4-[1-(cyanomethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: N#CCn1ncc2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccnc21
• InChI: InChI=1S/C22H15F3N6O/c23-22(24,25)15-2-1-3-17(12-15)30-21(32)29-16-6-4-14(5-7-16)18-8-10-27-20-19(18)13-28-31(20)11-9-26/h1-8,10,12-13H,11H2,(H2,29,30,32)
• InChIKey: SYJBGSVHOROFJM-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 95.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.40
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(cyanomethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[1-(cyanomethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 59592782) is 1-[4-[1-(cyanomethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[1-(cyanomethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[1-(cyanomethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is N#CCn1ncc2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccnc21.

What is the InChIKey of 1-[4-[1-(cyanomethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is SYJBGSVHOROFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N6O/c23-22(24,25)15-2-1-3-17(12-15)30-21(32)29-16-6-4-14(5-7-16)18-8-10-27-20-19(18)13-28-31(20)11-9-26/h1-8,10,12-13H,11H2,(H2,29,30,32).

What are the key properties of 1-[4-[1-(cyanomethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[4-[1-(cyanomethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 436.40 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(cyanomethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59592782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).