3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-c]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile

C21H12ClF3N4O — CID 24886140

About 3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-c]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile

3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-c]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile (PubChem CID 24886140) has the molecular formula C21H12ClF3N4O and a molecular weight of 428.80 g/mol. Its IUPAC name is 3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-c]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-c]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
• PubChem CID: 24886140
• Molecular Formula: C21H12ClF3N4O
• Molecular Weight: 428.80 g/mol
• Exact Mass: 428.07
• IUPAC Name: 3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-c]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
• SMILES: N#Cc1cc(Oc2c(Cl)ccc(Cc3[nH]nc4cnccc34)c2F)cc(C(F)F)c1
• InChI: InChI=1S/C21H12ClF3N4O/c22-16-2-1-12(8-17-15-3-4-27-10-18(15)29-28-17)19(23)20(16)30-14-6-11(9-26)5-13(7-14)21(24)25/h1-7,10,21H,8H2,(H,28,29)
• InChIKey: ZNUCPDRVWLOVDJ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 74.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.80
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-c]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile?

The IUPAC name of 3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-c]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile (CID 24886140) is 3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-c]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile.

What is the SMILES notation for 3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-c]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile?

The canonical SMILES for 3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-c]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile is N#Cc1cc(Oc2c(Cl)ccc(Cc3[nH]nc4cnccc34)c2F)cc(C(F)F)c1.

What is the InChIKey of 3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-c]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile?

The InChIKey is ZNUCPDRVWLOVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N4O/c22-16-2-1-12(8-17-15-3-4-27-10-18(15)29-28-17)19(23)20(16)30-14-6-11(9-26)5-13(7-14)21(24)25/h1-7,10,21H,8H2,(H,28,29).

What are the key properties of 3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-c]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile?

3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-c]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile has a molecular weight of 428.80 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-c]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile is sourced from PubChem (CID 24886140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).