2-(2-bromo-6-fluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one

C17H11BrF4N2O3S — CID 71552856

IUPAC2-(2-bromo-6-fluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one
SMILESO=C1C=CN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C(c2c(F)cccc2Br)C1
InChIInChI=1S/C17H11BrF4N2O3S/c18-12-2-1-3-13(19)16(12)14-8-10(25)6-7-24(14)28(26,27)11-4-5-15(23-9-11)17(20,21)22/h1-7,9,14H,8H2
InChIKeyPGRLODPQEFXRCS-UHFFFAOYSA-N
MW479.25 g/mol
LogP4.22
Rot. Bonds3

About 2-(2-bromo-6-fluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one

2-(2-bromo-6-fluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one (PubChem CID 71552856) has the molecular formula C17H11BrF4N2O3S and a molecular weight of 479.25 g/mol. Its IUPAC name is 2-(2-bromo-6-fluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one.

Molecular Properties

Compound Name2-(2-bromo-6-fluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one
PubChem CID71552856
Molecular FormulaC17H11BrF4N2O3S
Molecular Weight479.25 g/mol
Exact Mass477.96
IUPAC Name2-(2-bromo-6-fluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one
SMILESO=C1C=CN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C(c2c(F)cccc2Br)C1
InChIInChI=1S/C17H11BrF4N2O3S/c18-12-2-1-3-13(19)16(12)14-8-10(25)6-7-24(14)28(26,27)11-4-5-15(23-9-11)17(20,21)22/h1-7,9,14H,8H2
InChIKeyPGRLODPQEFXRCS-UHFFFAOYSA-N
XLogP4.22
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.25
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-fluoro-N-pyridin-3-ylsulfonylbenzamide
CID 25001679
2-(2-Iodophenyl)-1-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-2,3-dihydropyridin-4-one
CID 59268875
4-Bromo-N-[4,5-difluoro-2-(pyridine-3-carbonyl)-phenyl]-benzenesulfonamide
CID 59788782
5-(2-Bromo-4-fluoro-6-methylphenyl)-4-[6-(trifluoromethyl)pyridin-3-yl]sulfonylcyclohex-2-en-1-one
CID 67303056
5-(2-Bromo-5-fluorophenyl)-4-[6-(trifluoromethyl)pyridin-3-yl]sulfonylcyclohex-2-en-1-one
CID 67303350
3-Bromo-13-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 68526662
2-(2,5-Dibromophenyl)-1-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-2,3-dihydropyridin-4-one
CID 68526830
3-Bromo-4-[5-oxo-2-[6-(trifluoromethyl)pyridin-3-yl]sulfonylcyclohex-3-en-1-yl]benzonitrile
CID 68527646
2-(3-Bromo-5-fluoropyridin-2-yl)-1-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-2,3-dihydropyridin-4-one
CID 68529851
5-(2-Bromo-6-fluorophenyl)-4-[6-(trifluoromethyl)pyridin-3-yl]sulfonylcyclohex-2-en-1-one
CID 68530164
2-(2-Fluoro-6-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-one
CID 70232461
(1S)-3-bromo-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 70836140

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-6-fluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one?
The IUPAC name of 2-(2-bromo-6-fluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one (CID 71552856) is 2-(2-bromo-6-fluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one.
What is the SMILES notation for 2-(2-bromo-6-fluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one?
The canonical SMILES for 2-(2-bromo-6-fluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one is O=C1C=CN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C(c2c(F)cccc2Br)C1.
What is the InChIKey of 2-(2-bromo-6-fluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one?
The InChIKey is PGRLODPQEFXRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF4N2O3S/c18-12-2-1-3-13(19)16(12)14-8-10(25)6-7-24(14)28(26,27)11-4-5-15(23-9-11)17(20,21)22/h1-7,9,14H,8H2.
What are the key properties of 2-(2-bromo-6-fluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one?
2-(2-bromo-6-fluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one has a molecular weight of 479.25 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-6-fluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one is sourced from PubChem (CID 71552856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).