5-[6-cyclopropyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile

C24H16FN5O — CID 24885668

About 5-[6-cyclopropyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile

5-[6-cyclopropyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile (PubChem CID 24885668) has the molecular formula C24H16FN5O and a molecular weight of 409.42 g/mol. Its IUPAC name is 5-[6-cyclopropyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[6-cyclopropyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile
• PubChem CID: 24885668
• Molecular Formula: C24H16FN5O
• Molecular Weight: 409.42 g/mol
• Exact Mass: 409.13
• IUPAC Name: 5-[6-cyclopropyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(Oc2c(C3CC3)ccc(Cc3[nH]nc4ncccc34)c2F)c1
• InChI: InChI=1S/C24H16FN5O/c25-22-17(11-21-20-2-1-7-28-24(20)30-29-21)5-6-19(16-3-4-16)23(22)31-18-9-14(12-26)8-15(10-18)13-27/h1-2,5-10,16H,3-4,11H2,(H,28,29,30)
• InChIKey: CGIVQHGGJLKYNW-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 98.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.42
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[6-cyclopropyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[6-cyclopropyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile (CID 24885668) is 5-[6-cyclopropyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[6-cyclopropyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[6-cyclopropyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(Oc2c(C3CC3)ccc(Cc3[nH]nc4ncccc34)c2F)c1.

What is the InChIKey of 5-[6-cyclopropyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile?

The InChIKey is CGIVQHGGJLKYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN5O/c25-22-17(11-21-20-2-1-7-28-24(20)30-29-21)5-6-19(16-3-4-16)23(22)31-18-9-14(12-26)8-15(10-18)13-27/h1-2,5-10,16H,3-4,11H2,(H,28,29,30).

What are the key properties of 5-[6-cyclopropyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile?

5-[6-cyclopropyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile has a molecular weight of 409.42 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-cyclopropyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 24885668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).