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

C21H12BrF3N4O — CID 24885898

IUPAC3-[6-bromo-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
SMILESN#Cc1cc(Oc2c(Br)ccc(Cc3[nH]nc4ncccc34)c2F)cc(C(F)F)c1
InChIInChI=1S/C21H12BrF3N4O/c22-16-4-3-12(9-17-15-2-1-5-27-21(15)29-28-17)18(23)19(16)30-14-7-11(10-26)6-13(8-14)20(24)25/h1-8,20H,9H2,(H,27,28,29)
InChIKeyYKXDHXMAJBMUMQ-UHFFFAOYSA-N
MW473.25 g/mol
LogP6.05
Rot. Bonds5

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

3-[6-bromo-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile (PubChem CID 24885898) has the molecular formula C21H12BrF3N4O and a molecular weight of 473.25 g/mol. Its IUPAC name is 3-[6-bromo-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[6-bromo-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
PubChem CID24885898
Molecular FormulaC21H12BrF3N4O
Molecular Weight473.25 g/mol
Exact Mass472.01
IUPAC Name3-[6-bromo-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
SMILESN#Cc1cc(Oc2c(Br)ccc(Cc3[nH]nc4ncccc34)c2F)cc(C(F)F)c1
InChIInChI=1S/C21H12BrF3N4O/c22-16-4-3-12(9-17-15-2-1-5-27-21(15)29-28-17)18(23)19(16)30-14-7-11(10-26)6-13(8-14)20(24)25/h1-8,20H,9H2,(H,27,28,29)
InChIKeyYKXDHXMAJBMUMQ-UHFFFAOYSA-N
XLogP6.05
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.25
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
CID 24885897
5-[6-ethyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile
CID 24886612
5-[6-cyclopropyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile
CID 24885668
3-[6-bromo-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile
CID 18456840
3-[6-bromo-2-fluoro-3-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
CID 24885670
3-[6-bromo-3-[(6-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-fluorophenoxy]-5-chlorobenzonitrile
CID 24885260
3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2H-indazole-7-carbonitrile
CID 24885899
3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-c]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
CID 24886140
3-[6-bromo-2-fluoro-3-[2-(2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]phenoxy]-5-chlorobenzonitrile
CID 59848318
3-[3-bromo-2-fluoro-6-[(1H-pyrazolo[5,4-b]pyridin-3-ylamino)methyl]phenoxy]-5-chlorobenzonitrile
CID 25031586
2-[4,5-dibromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetic acid
CID 21079744
[3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl ditert-butyl phosphate
CID 67001773

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile?
The IUPAC name of 3-[6-bromo-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile (CID 24885898) is 3-[6-bromo-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile.
What is the SMILES notation for 3-[6-bromo-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile?
The canonical SMILES for 3-[6-bromo-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile is N#Cc1cc(Oc2c(Br)ccc(Cc3[nH]nc4ncccc34)c2F)cc(C(F)F)c1.
What is the InChIKey of 3-[6-bromo-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile?
The InChIKey is YKXDHXMAJBMUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrF3N4O/c22-16-4-3-12(9-17-15-2-1-5-27-21(15)29-28-17)18(23)19(16)30-14-7-11(10-26)6-13(8-14)20(24)25/h1-8,20H,9H2,(H,27,28,29).
What are the key properties of 3-[6-bromo-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile?
3-[6-bromo-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile has a molecular weight of 473.25 g/mol, XLogP of 6.05, 5 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-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile is sourced from PubChem (CID 24885898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).