3-[6-bromo-2-fluoro-3-[2-(2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]phenoxy]-5-chlorobenzonitrile

C20H12BrClFN5O — CID 59848318

IUPAC3-[6-bromo-2-fluoro-3-[2-(2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]phenoxy]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Br)ccc(CCc3[nH]nc4nnccc34)c2F)c1
InChIInChI=1S/C20H12BrClFN5O/c21-16-3-1-12(2-4-17-15-5-6-25-27-20(15)28-26-17)18(23)19(16)29-14-8-11(10-24)7-13(22)9-14/h1,3,5-9H,2,4H2,(H,26,27,28)
InChIKeyKOROMNUSWIBEIT-UHFFFAOYSA-N
MW472.71 g/mol
LogP5.36
Rot. Bonds5

About 3-[6-bromo-2-fluoro-3-[2-(2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]phenoxy]-5-chlorobenzonitrile

3-[6-bromo-2-fluoro-3-[2-(2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]phenoxy]-5-chlorobenzonitrile (PubChem CID 59848318) has the molecular formula C20H12BrClFN5O and a molecular weight of 472.71 g/mol. Its IUPAC name is 3-[6-bromo-2-fluoro-3-[2-(2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]phenoxy]-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-[6-bromo-2-fluoro-3-[2-(2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]phenoxy]-5-chlorobenzonitrile
PubChem CID59848318
Molecular FormulaC20H12BrClFN5O
Molecular Weight472.71 g/mol
Exact Mass470.99
IUPAC Name3-[6-bromo-2-fluoro-3-[2-(2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]phenoxy]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Br)ccc(CCc3[nH]nc4nnccc34)c2F)c1
InChIInChI=1S/C20H12BrClFN5O/c21-16-3-1-12(2-4-17-15-5-6-25-27-20(15)28-26-17)18(23)19(16)29-14-8-11(10-24)7-13(22)9-14/h1,3,5-9H,2,4H2,(H,26,27,28)
InChIKeyKOROMNUSWIBEIT-UHFFFAOYSA-N
XLogP5.36
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[6-bromo-3-[(6-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-fluorophenoxy]-5-chlorobenzonitrile
CID 24885260
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-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile
CID 69045756
3-[6-bromo-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
CID 24885898
3-chloro-5-[2-fluoro-6-methoxy-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]benzonitrile
CID 90912515
3-[6-bromo-3-[2-(6,7-dihydro-2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]-2-fluorophenoxy]-5-methylbenzonitrile
CID 145487706
3-[3-bromo-2-fluoro-6-[(1H-pyrazolo[5,4-b]pyridin-3-ylamino)methyl]phenoxy]-5-chlorobenzonitrile
CID 25031586
[[4-[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]ethanimidoyl]pyridazin-3-yl]amino]methyl 2-aminoacetate
CID 143823853
3-[6-bromo-2-fluoro-3-[[5-(hydroxymethyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]methyl]phenoxy]-5-chlorobenzonitrile
CID 86575295
N-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-chloro-2-(hydroxymethyl)-1H-imidazole-4-carboxamide
CID 25126801
3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
CID 91186260

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-2-fluoro-3-[2-(2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]phenoxy]-5-chlorobenzonitrile?
The IUPAC name of 3-[6-bromo-2-fluoro-3-[2-(2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]phenoxy]-5-chlorobenzonitrile (CID 59848318) is 3-[6-bromo-2-fluoro-3-[2-(2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]phenoxy]-5-chlorobenzonitrile.
What is the SMILES notation for 3-[6-bromo-2-fluoro-3-[2-(2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]phenoxy]-5-chlorobenzonitrile?
The canonical SMILES for 3-[6-bromo-2-fluoro-3-[2-(2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]phenoxy]-5-chlorobenzonitrile is N#Cc1cc(Cl)cc(Oc2c(Br)ccc(CCc3[nH]nc4nnccc34)c2F)c1.
What is the InChIKey of 3-[6-bromo-2-fluoro-3-[2-(2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]phenoxy]-5-chlorobenzonitrile?
The InChIKey is KOROMNUSWIBEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrClFN5O/c21-16-3-1-12(2-4-17-15-5-6-25-27-20(15)28-26-17)18(23)19(16)29-14-8-11(10-24)7-13(22)9-14/h1,3,5-9H,2,4H2,(H,26,27,28).
What are the key properties of 3-[6-bromo-2-fluoro-3-[2-(2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]phenoxy]-5-chlorobenzonitrile?
3-[6-bromo-2-fluoro-3-[2-(2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]phenoxy]-5-chlorobenzonitrile has a molecular weight of 472.71 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-2-fluoro-3-[2-(2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]phenoxy]-5-chlorobenzonitrile is sourced from PubChem (CID 59848318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).