2-[[6-(4-bromophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid

C21H12BrF3N2O2S — CID 2961891

IUPAC2-[[6-(4-bromophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(Br)cc2)nc1SC(C(=O)O)c1ccccc1
InChIInChI=1S/C21H12BrF3N2O2S/c22-14-8-6-12(7-9-14)17-10-16(21(23,24)25)15(11-26)19(27-17)30-18(20(28)29)13-4-2-1-3-5-13/h1-10,18H,(H,28,29)
InChIKeyWWMBEHFXPLFIKW-UHFFFAOYSA-N
MW493.30 g/mol
LogP6.32
Rot. Bonds5

About 2-[[6-(4-bromophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid

2-[[6-(4-bromophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid (PubChem CID 2961891) has the molecular formula C21H12BrF3N2O2S and a molecular weight of 493.30 g/mol. Its IUPAC name is 2-[[6-(4-bromophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[6-(4-bromophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
PubChem CID2961891
Molecular FormulaC21H12BrF3N2O2S
Molecular Weight493.30 g/mol
Exact Mass491.98
IUPAC Name2-[[6-(4-bromophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(Br)cc2)nc1SC(C(=O)O)c1ccccc1
InChIInChI=1S/C21H12BrF3N2O2S/c22-14-8-6-12(7-9-14)17-10-16(21(23,24)25)15(11-26)19(27-17)30-18(20(28)29)13-4-2-1-3-5-13/h1-10,18H,(H,28,29)
InChIKeyWWMBEHFXPLFIKW-UHFFFAOYSA-N
XLogP6.32
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.30
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[6-(4-bromophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid 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-[[6-(4-bromophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The IUPAC name of 2-[[6-(4-bromophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid (CID 2961891) is 2-[[6-(4-bromophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid.
What is the SMILES notation for 2-[[6-(4-bromophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The canonical SMILES for 2-[[6-(4-bromophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid is N#Cc1c(C(F)(F)F)cc(-c2ccc(Br)cc2)nc1SC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[6-(4-bromophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The InChIKey is WWMBEHFXPLFIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrF3N2O2S/c22-14-8-6-12(7-9-14)17-10-16(21(23,24)25)15(11-26)19(27-17)30-18(20(28)29)13-4-2-1-3-5-13/h1-10,18H,(H,28,29).
What are the key properties of 2-[[6-(4-bromophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
2-[[6-(4-bromophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid has a molecular weight of 493.30 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-bromophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid is sourced from PubChem (CID 2961891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).