3-[6-bromo-3-[2-(6,7-dihydro-2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]-2-fluorophenoxy]-5-methylbenzonitrile

C21H17BrFN5O — CID 145487706

IUPAC3-[6-bromo-3-[2-(6,7-dihydro-2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]-2-fluorophenoxy]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(Oc2c(Br)ccc(CCc3[nH]nc4c3C=CNN4)c2F)c1
InChIInChI=1S/C21H17BrFN5O/c1-12-8-13(11-24)10-15(9-12)29-20-17(22)4-2-14(19(20)23)3-5-18-16-6-7-25-27-21(16)28-26-18/h2,4,6-10,25H,3,5H2,1H3,(H2,26,27,28)
InChIKeyKUVZKRUHHQKMKS-UHFFFAOYSA-N
MW454.30 g/mol
LogP4.97
Rot. Bonds5

About 3-[6-bromo-3-[2-(6,7-dihydro-2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]-2-fluorophenoxy]-5-methylbenzonitrile

3-[6-bromo-3-[2-(6,7-dihydro-2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]-2-fluorophenoxy]-5-methylbenzonitrile (PubChem CID 145487706) has the molecular formula C21H17BrFN5O and a molecular weight of 454.30 g/mol. Its IUPAC name is 3-[6-bromo-3-[2-(6,7-dihydro-2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]-2-fluorophenoxy]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[6-bromo-3-[2-(6,7-dihydro-2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]-2-fluorophenoxy]-5-methylbenzonitrile
PubChem CID145487706
Molecular FormulaC21H17BrFN5O
Molecular Weight454.30 g/mol
Exact Mass453.06
IUPAC Name3-[6-bromo-3-[2-(6,7-dihydro-2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]-2-fluorophenoxy]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(Oc2c(Br)ccc(CCc3[nH]nc4c3C=CNN4)c2F)c1
InChIInChI=1S/C21H17BrFN5O/c1-12-8-13(11-24)10-15(9-12)29-20-17(22)4-2-14(19(20)23)3-5-18-16-6-7-25-27-21(16)28-26-18/h2,4,6-10,25H,3,5H2,1H3,(H2,26,27,28)
InChIKeyKUVZKRUHHQKMKS-UHFFFAOYSA-N
XLogP4.97
TPSA85.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.30
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(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-bromo-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
CID 24885898
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-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile
CID 18440033
3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
CID 91186260
2-[4-bromo-3-[3-cyano-5-(iodomethyl)phenoxy]-2-fluorophenyl]acetic acid
CID 89366539
5-[6-ethyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile
CID 24886612
5-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzene-1,3-dicarbonitrile
CID 11372828
3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile
CID 69045756

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-3-[2-(6,7-dihydro-2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]-2-fluorophenoxy]-5-methylbenzonitrile?
The IUPAC name of 3-[6-bromo-3-[2-(6,7-dihydro-2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]-2-fluorophenoxy]-5-methylbenzonitrile (CID 145487706) is 3-[6-bromo-3-[2-(6,7-dihydro-2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]-2-fluorophenoxy]-5-methylbenzonitrile.
What is the SMILES notation for 3-[6-bromo-3-[2-(6,7-dihydro-2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]-2-fluorophenoxy]-5-methylbenzonitrile?
The canonical SMILES for 3-[6-bromo-3-[2-(6,7-dihydro-2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]-2-fluorophenoxy]-5-methylbenzonitrile is Cc1cc(C#N)cc(Oc2c(Br)ccc(CCc3[nH]nc4c3C=CNN4)c2F)c1.
What is the InChIKey of 3-[6-bromo-3-[2-(6,7-dihydro-2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]-2-fluorophenoxy]-5-methylbenzonitrile?
The InChIKey is KUVZKRUHHQKMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN5O/c1-12-8-13(11-24)10-15(9-12)29-20-17(22)4-2-14(19(20)23)3-5-18-16-6-7-25-27-21(16)28-26-18/h2,4,6-10,25H,3,5H2,1H3,(H2,26,27,28).
What are the key properties of 3-[6-bromo-3-[2-(6,7-dihydro-2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]-2-fluorophenoxy]-5-methylbenzonitrile?
3-[6-bromo-3-[2-(6,7-dihydro-2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]-2-fluorophenoxy]-5-methylbenzonitrile has a molecular weight of 454.30 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-3-[2-(6,7-dihydro-2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]-2-fluorophenoxy]-5-methylbenzonitrile is sourced from PubChem (CID 145487706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).