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

C20H10BrCl2FN4O — CID 24885260

IUPAC3-[6-bromo-3-[(6-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-fluorophenoxy]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Br)ccc(Cc3[nH]nc4nc(Cl)ccc34)c2F)c1
InChIInChI=1S/C20H10BrCl2FN4O/c21-15-3-1-11(7-16-14-2-4-17(23)26-20(14)28-27-16)18(24)19(15)29-13-6-10(9-25)5-12(22)8-13/h1-6,8H,7H2,(H,26,27,28)
InChIKeyHVMHWIVFUBSPCK-UHFFFAOYSA-N
MW492.14 g/mol
LogP6.42
Rot. Bonds4

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

3-[6-bromo-3-[(6-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-fluorophenoxy]-5-chlorobenzonitrile (PubChem CID 24885260) has the molecular formula C20H10BrCl2FN4O and a molecular weight of 492.14 g/mol. Its IUPAC name is 3-[6-bromo-3-[(6-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-fluorophenoxy]-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-[6-bromo-3-[(6-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-fluorophenoxy]-5-chlorobenzonitrile
PubChem CID24885260
Molecular FormulaC20H10BrCl2FN4O
Molecular Weight492.14 g/mol
Exact Mass489.94
IUPAC Name3-[6-bromo-3-[(6-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-fluorophenoxy]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Br)ccc(Cc3[nH]nc4nc(Cl)ccc34)c2F)c1
InChIInChI=1S/C20H10BrCl2FN4O/c21-15-3-1-11(7-16-14-2-4-17(23)26-20(14)28-27-16)18(24)19(15)29-13-6-10(9-25)5-12(22)8-13/h1-6,8H,7H2,(H,26,27,28)
InChIKeyHVMHWIVFUBSPCK-UHFFFAOYSA-N
XLogP6.42
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.14
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[6-bromo-2-fluoro-3-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
CID 24885670
3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2H-indazole-7-carbonitrile
CID 24885899
3-[6-bromo-2-fluoro-3-[2-(2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]phenoxy]-5-chlorobenzonitrile
CID 59848318
3-[6-bromo-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
CID 24885898
3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile
CID 69045756
5-[6-ethyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile
CID 24886612
N-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-chloro-2-(hydroxymethyl)-1H-imidazole-4-carboxamide
CID 25126801
3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
CID 24885897
3-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile
CID 25153226
3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
CID 91186260
3-[3-bromo-2-fluoro-6-[(1H-pyrazolo[5,4-b]pyridin-3-ylamino)methyl]phenoxy]-5-chlorobenzonitrile
CID 25031586
5-[6-cyclopropyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile
CID 24885668

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-3-[(6-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-fluorophenoxy]-5-chlorobenzonitrile?
The IUPAC name of 3-[6-bromo-3-[(6-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-fluorophenoxy]-5-chlorobenzonitrile (CID 24885260) is 3-[6-bromo-3-[(6-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-fluorophenoxy]-5-chlorobenzonitrile.
What is the SMILES notation for 3-[6-bromo-3-[(6-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-fluorophenoxy]-5-chlorobenzonitrile?
The canonical SMILES for 3-[6-bromo-3-[(6-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-fluorophenoxy]-5-chlorobenzonitrile is N#Cc1cc(Cl)cc(Oc2c(Br)ccc(Cc3[nH]nc4nc(Cl)ccc34)c2F)c1.
What is the InChIKey of 3-[6-bromo-3-[(6-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-fluorophenoxy]-5-chlorobenzonitrile?
The InChIKey is HVMHWIVFUBSPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10BrCl2FN4O/c21-15-3-1-11(7-16-14-2-4-17(23)26-20(14)28-27-16)18(24)19(15)29-13-6-10(9-25)5-12(22)8-13/h1-6,8H,7H2,(H,26,27,28).
What are the key properties of 3-[6-bromo-3-[(6-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-fluorophenoxy]-5-chlorobenzonitrile?
3-[6-bromo-3-[(6-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-fluorophenoxy]-5-chlorobenzonitrile has a molecular weight of 492.14 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-3-[(6-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-fluorophenoxy]-5-chlorobenzonitrile is sourced from PubChem (CID 24885260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).