3-[6-bromo-2-fluoro-3-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile

C20H10BrClF2N4O — CID 24885670

About 3-[6-bromo-2-fluoro-3-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile

3-[6-bromo-2-fluoro-3-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile (PubChem CID 24885670) has the molecular formula C20H10BrClF2N4O and a molecular weight of 475.68 g/mol. Its IUPAC name is 3-[6-bromo-2-fluoro-3-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile.

Molecular Properties

• Compound Name: 3-[6-bromo-2-fluoro-3-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
• PubChem CID: 24885670
• Molecular Formula: C20H10BrClF2N4O
• Molecular Weight: 475.68 g/mol
• Exact Mass: 473.97
• IUPAC Name: 3-[6-bromo-2-fluoro-3-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
• SMILES: N#Cc1cc(Cl)cc(Oc2c(Br)ccc(Cc3[nH]nc4ncc(F)cc34)c2F)c1
• InChI: InChI=1S/C20H10BrClF2N4O/c21-16-2-1-11(5-17-15-7-13(23)9-26-20(15)28-27-17)18(24)19(16)29-14-4-10(8-25)3-12(22)6-14/h1-4,6-7,9H,5H2,(H,26,27,28)
• InChIKey: AOVGOOXKEOQDOB-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 74.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.68
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-2-fluoro-3-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile?

The IUPAC name of 3-[6-bromo-2-fluoro-3-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile (CID 24885670) is 3-[6-bromo-2-fluoro-3-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile.

What is the SMILES notation for 3-[6-bromo-2-fluoro-3-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile?

The canonical SMILES for 3-[6-bromo-2-fluoro-3-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile is N#Cc1cc(Cl)cc(Oc2c(Br)ccc(Cc3[nH]nc4ncc(F)cc34)c2F)c1.

What is the InChIKey of 3-[6-bromo-2-fluoro-3-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile?

The InChIKey is AOVGOOXKEOQDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10BrClF2N4O/c21-16-2-1-11(5-17-15-7-13(23)9-26-20(15)28-27-17)18(24)19(16)29-14-4-10(8-25)3-12(22)6-14/h1-4,6-7,9H,5H2,(H,26,27,28).

What are the key properties of 3-[6-bromo-2-fluoro-3-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile?

3-[6-bromo-2-fluoro-3-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile has a molecular weight of 475.68 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-bromo-2-fluoro-3-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile is sourced from PubChem (CID 24885670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).