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

C20H16BrF3N2O3S — CID 71552859

IUPAC2-(2-bromo-3-cyclopropylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one
SMILESO=C1C=CN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C(c2cccc(C3CC3)c2Br)C1
InChIInChI=1S/C20H16BrF3N2O3S/c21-19-15(12-4-5-12)2-1-3-16(19)17-10-13(27)8-9-26(17)30(28,29)14-6-7-18(25-11-14)20(22,23)24/h1-3,6-9,11-12,17H,4-5,10H2
InChIKeyZGDVCYKOHPHXHX-UHFFFAOYSA-N
MW501.32 g/mol
LogP4.96
Rot. Bonds4

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

2-(2-bromo-3-cyclopropylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one (PubChem CID 71552859) has the molecular formula C20H16BrF3N2O3S and a molecular weight of 501.32 g/mol. Its IUPAC name is 2-(2-bromo-3-cyclopropylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one.

Molecular Properties

Compound Name2-(2-bromo-3-cyclopropylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one
PubChem CID71552859
Molecular FormulaC20H16BrF3N2O3S
Molecular Weight501.32 g/mol
Exact Mass500.00
IUPAC Name2-(2-bromo-3-cyclopropylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one
SMILESO=C1C=CN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C(c2cccc(C3CC3)c2Br)C1
InChIInChI=1S/C20H16BrF3N2O3S/c21-19-15(12-4-5-12)2-1-3-16(19)17-10-13(27)8-9-26(17)30(28,29)14-6-7-18(25-11-14)20(22,23)24/h1-3,6-9,11-12,17H,4-5,10H2
InChIKeyZGDVCYKOHPHXHX-UHFFFAOYSA-N
XLogP4.96
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.32
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-Iodophenyl)-1-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-2,3-dihydropyridin-4-one
CID 59268875
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
6-Cyclopropyl-13-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 68529914
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)-6-cyclopropyl-13-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 70835300
(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-3-cyclopropylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one?
The IUPAC name of 2-(2-bromo-3-cyclopropylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one (CID 71552859) is 2-(2-bromo-3-cyclopropylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one.
What is the SMILES notation for 2-(2-bromo-3-cyclopropylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one?
The canonical SMILES for 2-(2-bromo-3-cyclopropylphenyl)-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(c2cccc(C3CC3)c2Br)C1.
What is the InChIKey of 2-(2-bromo-3-cyclopropylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one?
The InChIKey is ZGDVCYKOHPHXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N2O3S/c21-19-15(12-4-5-12)2-1-3-16(19)17-10-13(27)8-9-26(17)30(28,29)14-6-7-18(25-11-14)20(22,23)24/h1-3,6-9,11-12,17H,4-5,10H2.
What are the key properties of 2-(2-bromo-3-cyclopropylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one?
2-(2-bromo-3-cyclopropylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one has a molecular weight of 501.32 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-cyclopropylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one is sourced from PubChem (CID 71552859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).