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

C17H10BrF5N2O3S — CID 71552857

IUPAC2-(2-bromo-3,6-difluorophenyl)-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)ccc(F)c2Br)C1
InChIInChI=1S/C17H10BrF5N2O3S/c18-16-12(20)3-2-11(19)15(16)13-7-9(26)5-6-25(13)29(27,28)10-1-4-14(24-8-10)17(21,22)23/h1-6,8,13H,7H2
InChIKeyZMDTUHUFTOAMIF-UHFFFAOYSA-N
MW497.24 g/mol
LogP4.36
Rot. Bonds3

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

2-(2-bromo-3,6-difluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one (PubChem CID 71552857) has the molecular formula C17H10BrF5N2O3S and a molecular weight of 497.24 g/mol. Its IUPAC name is 2-(2-bromo-3,6-difluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one.

Molecular Properties

Compound Name2-(2-bromo-3,6-difluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one
PubChem CID71552857
Molecular FormulaC17H10BrF5N2O3S
Molecular Weight497.24 g/mol
Exact Mass495.95
IUPAC Name2-(2-bromo-3,6-difluorophenyl)-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)ccc(F)c2Br)C1
InChIInChI=1S/C17H10BrF5N2O3S/c18-16-12(20)3-2-11(19)15(16)13-7-9(26)5-6-25(13)29(27,28)10-1-4-14(24-8-10)17(21,22)23/h1-6,8,13H,7H2
InChIKeyZMDTUHUFTOAMIF-UHFFFAOYSA-N
XLogP4.36
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.24
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-(2-bromo-3,6-difluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,6-difluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one?
The IUPAC name of 2-(2-bromo-3,6-difluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one (CID 71552857) is 2-(2-bromo-3,6-difluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one.
What is the SMILES notation for 2-(2-bromo-3,6-difluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one?
The canonical SMILES for 2-(2-bromo-3,6-difluorophenyl)-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)ccc(F)c2Br)C1.
What is the InChIKey of 2-(2-bromo-3,6-difluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one?
The InChIKey is ZMDTUHUFTOAMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF5N2O3S/c18-16-12(20)3-2-11(19)15(16)13-7-9(26)5-6-25(13)29(27,28)10-1-4-14(24-8-10)17(21,22)23/h1-6,8,13H,7H2.
What are the key properties of 2-(2-bromo-3,6-difluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one?
2-(2-bromo-3,6-difluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one has a molecular weight of 497.24 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,6-difluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one is sourced from PubChem (CID 71552857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).