2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

C17H12F6N2OS — CID 86304680

IUPAC2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCCS(=O)c1cc(C(F)(F)F)ccc1-c1cc2cc(C(F)(F)F)cnc2[nH]1
InChIInChI=1S/C17H12F6N2OS/c1-2-27(26)14-7-10(16(18,19)20)3-4-12(14)13-6-9-5-11(17(21,22)23)8-24-15(9)25-13/h3-8H,2H2,1H3,(H,24,25)
InChIKeyTXLLTGAYFHNKBQ-UHFFFAOYSA-N
MW406.35 g/mol
LogP5.39
Rot. Bonds3

About 2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 86304680) has the molecular formula C17H12F6N2OS and a molecular weight of 406.35 g/mol. Its IUPAC name is 2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID86304680
Molecular FormulaC17H12F6N2OS
Molecular Weight406.35 g/mol
Exact Mass406.06
IUPAC Name2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCCS(=O)c1cc(C(F)(F)F)ccc1-c1cc2cc(C(F)(F)F)cnc2[nH]1
InChIInChI=1S/C17H12F6N2OS/c1-2-27(26)14-7-10(16(18,19)20)3-4-12(14)13-6-9-5-11(17(21,22)23)8-24-15(9)25-13/h3-8H,2H2,1H3,(H,24,25)
InChIKeyTXLLTGAYFHNKBQ-UHFFFAOYSA-N
XLogP5.39
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.35
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine 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-ethylsulfinyl-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine (CID 86304680) is 2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine is CCS(=O)c1cc(C(F)(F)F)ccc1-c1cc2cc(C(F)(F)F)cnc2[nH]1.
What is the InChIKey of 2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is TXLLTGAYFHNKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N2OS/c1-2-27(26)14-7-10(16(18,19)20)3-4-12(14)13-6-9-5-11(17(21,22)23)8-24-15(9)25-13/h3-8H,2H2,1H3,(H,24,25).
What are the key properties of 2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 406.35 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 86304680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).