3-[(4-bromo-6,6,7-trifluoro-5-oxo-7H-cyclopenta[c]pyridin-1-yl)oxy]-5-fluorobenzonitrile

C15H5BrF4N2O2 — CID 134259352

IUPAC3-[(4-bromo-6,6,7-trifluoro-5-oxo-7H-cyclopenta[c]pyridin-1-yl)oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ncc(Br)c3c2C(F)C(F)(F)C3=O)c1
InChIInChI=1S/C15H5BrF4N2O2/c16-9-5-22-14(11-10(9)13(23)15(19,20)12(11)18)24-8-2-6(4-21)1-7(17)3-8/h1-3,5,12H
InChIKeyCMMLCHKHDHQIBY-UHFFFAOYSA-N
MW401.11 g/mol
LogP4.49
Rot. Bonds2

About 3-[(4-bromo-6,6,7-trifluoro-5-oxo-7H-cyclopenta[c]pyridin-1-yl)oxy]-5-fluorobenzonitrile

3-[(4-bromo-6,6,7-trifluoro-5-oxo-7H-cyclopenta[c]pyridin-1-yl)oxy]-5-fluorobenzonitrile (PubChem CID 134259352) has the molecular formula C15H5BrF4N2O2 and a molecular weight of 401.11 g/mol. Its IUPAC name is 3-[(4-bromo-6,6,7-trifluoro-5-oxo-7H-cyclopenta[c]pyridin-1-yl)oxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(4-bromo-6,6,7-trifluoro-5-oxo-7H-cyclopenta[c]pyridin-1-yl)oxy]-5-fluorobenzonitrile
PubChem CID134259352
Molecular FormulaC15H5BrF4N2O2
Molecular Weight401.11 g/mol
Exact Mass399.95
IUPAC Name3-[(4-bromo-6,6,7-trifluoro-5-oxo-7H-cyclopenta[c]pyridin-1-yl)oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ncc(Br)c3c2C(F)C(F)(F)C3=O)c1
InChIInChI=1S/C15H5BrF4N2O2/c16-9-5-22-14(11-10(9)13(23)15(19,20)12(11)18)24-8-2-6(4-21)1-7(17)3-8/h1-3,5,12H
InChIKeyCMMLCHKHDHQIBY-UHFFFAOYSA-N
XLogP4.49
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.11
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-5-[[(5S,7R)-6,6,7-trifluoro-5-hydroxy-4-methylsulfanyl-5,7-dihydrocyclopenta[c]pyridin-1-yl]oxy]benzonitrile
CID 166796036
5-[[(3R)-2,2,3-trifluoro-7-methylsulfinyl-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile
CID 141436586
3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 134254567
3-[(1-bromo-7-oxo-5,6-dihydrocyclopenta[c]pyridin-4-yl)oxy]-5-fluorobenzonitrile
CID 156705570
3-fluoro-5-[6'-fluoro-5'-oxo-1'-(trifluoromethyl)spiro[1,3-dioxolane-2,7'-6H-cyclopenta[c]pyridine]-4'-yl]oxybenzonitrile
CID 122515057
3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102817771
CID 155713461
CID 155713461
[[(1R)-7-[(5-cyano-3-pyridinyl)oxy]-1,2,2-trifluoro-3-oxo-1H-inden-4-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 122506254
3-[(3-amino-5-bromo-2-pyridinyl)oxy]-5-methoxybenzonitrile
CID 103566354
3-[[(7R)-6,6-difluoro-7-hydroxy-5,7-dihydrocyclopenta[d]pyrimidin-4-yl]oxy]-5-fluorobenzonitrile
CID 154631225
5-amino-6-(4-bromo-3-fluorophenoxy)pyridine-3-carbonitrile
CID 103469739
3-fluoro-5-[[(3R)-2,2,3-trifluoro-1-oxo-7-(trifluoromethyl)-3H-1-benzothiophen-4-yl]oxy]benzonitrile
CID 166980827

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-6,6,7-trifluoro-5-oxo-7H-cyclopenta[c]pyridin-1-yl)oxy]-5-fluorobenzonitrile?
The IUPAC name of 3-[(4-bromo-6,6,7-trifluoro-5-oxo-7H-cyclopenta[c]pyridin-1-yl)oxy]-5-fluorobenzonitrile (CID 134259352) is 3-[(4-bromo-6,6,7-trifluoro-5-oxo-7H-cyclopenta[c]pyridin-1-yl)oxy]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(4-bromo-6,6,7-trifluoro-5-oxo-7H-cyclopenta[c]pyridin-1-yl)oxy]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(4-bromo-6,6,7-trifluoro-5-oxo-7H-cyclopenta[c]pyridin-1-yl)oxy]-5-fluorobenzonitrile is N#Cc1cc(F)cc(Oc2ncc(Br)c3c2C(F)C(F)(F)C3=O)c1.
What is the InChIKey of 3-[(4-bromo-6,6,7-trifluoro-5-oxo-7H-cyclopenta[c]pyridin-1-yl)oxy]-5-fluorobenzonitrile?
The InChIKey is CMMLCHKHDHQIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5BrF4N2O2/c16-9-5-22-14(11-10(9)13(23)15(19,20)12(11)18)24-8-2-6(4-21)1-7(17)3-8/h1-3,5,12H.
What are the key properties of 3-[(4-bromo-6,6,7-trifluoro-5-oxo-7H-cyclopenta[c]pyridin-1-yl)oxy]-5-fluorobenzonitrile?
3-[(4-bromo-6,6,7-trifluoro-5-oxo-7H-cyclopenta[c]pyridin-1-yl)oxy]-5-fluorobenzonitrile has a molecular weight of 401.11 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-6,6,7-trifluoro-5-oxo-7H-cyclopenta[c]pyridin-1-yl)oxy]-5-fluorobenzonitrile is sourced from PubChem (CID 134259352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).