5-[5-(6-bromo-4-oxo-2,3-dihydroquinoline-1-carbonyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzonitrile

C21H11BrF4N4O2 — CID 22732078

IUPAC5-[5-(6-bromo-4-oxo-2,3-dihydroquinoline-1-carbonyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-n2nc(C(F)(F)F)cc2C(=O)N2CCC(=O)c3cc(Br)ccc32)ccc1F
InChIInChI=1S/C21H11BrF4N4O2/c22-12-1-4-16-14(8-12)18(31)5-6-29(16)20(32)17-9-19(21(24,25)26)28-30(17)13-2-3-15(23)11(7-13)10-27/h1-4,7-9H,5-6H2
InChIKeyBYJFBGKHIASSIX-UHFFFAOYSA-N
MW507.24 g/mol
LogP4.90
Rot. Bonds2

About 5-[5-(6-bromo-4-oxo-2,3-dihydroquinoline-1-carbonyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzonitrile

5-[5-(6-bromo-4-oxo-2,3-dihydroquinoline-1-carbonyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzonitrile (PubChem CID 22732078) has the molecular formula C21H11BrF4N4O2 and a molecular weight of 507.24 g/mol. Its IUPAC name is 5-[5-(6-bromo-4-oxo-2,3-dihydroquinoline-1-carbonyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5-(6-bromo-4-oxo-2,3-dihydroquinoline-1-carbonyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzonitrile
PubChem CID22732078
Molecular FormulaC21H11BrF4N4O2
Molecular Weight507.24 g/mol
Exact Mass506.00
IUPAC Name5-[5-(6-bromo-4-oxo-2,3-dihydroquinoline-1-carbonyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-n2nc(C(F)(F)F)cc2C(=O)N2CCC(=O)c3cc(Br)ccc32)ccc1F
InChIInChI=1S/C21H11BrF4N4O2/c22-12-1-4-16-14(8-12)18(31)5-6-29(16)20(32)17-9-19(21(24,25)26)28-30(17)13-2-3-15(23)11(7-13)10-27/h1-4,7-9H,5-6H2
InChIKeyBYJFBGKHIASSIX-UHFFFAOYSA-N
XLogP4.90
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.24
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(6-bromo-4-oxo-2,3-dihydroquinoline-1-carbonyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5-(6-bromo-4-oxo-2,3-dihydroquinoline-1-carbonyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzonitrile (CID 22732078) is 5-[5-(6-bromo-4-oxo-2,3-dihydroquinoline-1-carbonyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5-(6-bromo-4-oxo-2,3-dihydroquinoline-1-carbonyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5-(6-bromo-4-oxo-2,3-dihydroquinoline-1-carbonyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzonitrile is N#Cc1cc(-n2nc(C(F)(F)F)cc2C(=O)N2CCC(=O)c3cc(Br)ccc32)ccc1F.
What is the InChIKey of 5-[5-(6-bromo-4-oxo-2,3-dihydroquinoline-1-carbonyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzonitrile?
The InChIKey is BYJFBGKHIASSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BrF4N4O2/c22-12-1-4-16-14(8-12)18(31)5-6-29(16)20(32)17-9-19(21(24,25)26)28-30(17)13-2-3-15(23)11(7-13)10-27/h1-4,7-9H,5-6H2.
What are the key properties of 5-[5-(6-bromo-4-oxo-2,3-dihydroquinoline-1-carbonyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzonitrile?
5-[5-(6-bromo-4-oxo-2,3-dihydroquinoline-1-carbonyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzonitrile has a molecular weight of 507.24 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(6-bromo-4-oxo-2,3-dihydroquinoline-1-carbonyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 22732078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).