4-[5-ethylsulfonyl-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine

C21H21F3N2O4S — CID 135278775

IUPAC4-[5-ethylsulfonyl-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
SMILESCCS(=O)(=O)c1ccc(OCC2(C(F)(F)F)CC2)c(-c2cc(C)n(O)c3nccc2-3)c1
InChIInChI=1S/C21H21F3N2O4S/c1-3-31(28,29)14-4-5-18(30-12-20(7-8-20)21(22,23)24)17(11-14)16-10-13(2)26(27)19-15(16)6-9-25-19/h4-6,9-11,27H,3,7-8,12H2,1-2H3
InChIKeyROKYNWKUIKPUOM-UHFFFAOYSA-N
MW454.47 g/mol
LogP4.72
Rot. Bonds6

About 4-[5-ethylsulfonyl-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine

4-[5-ethylsulfonyl-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine (PubChem CID 135278775) has the molecular formula C21H21F3N2O4S and a molecular weight of 454.47 g/mol. Its IUPAC name is 4-[5-ethylsulfonyl-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-[5-ethylsulfonyl-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
PubChem CID135278775
Molecular FormulaC21H21F3N2O4S
Molecular Weight454.47 g/mol
Exact Mass454.12
IUPAC Name4-[5-ethylsulfonyl-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
SMILESCCS(=O)(=O)c1ccc(OCC2(C(F)(F)F)CC2)c(-c2cc(C)n(O)c3nccc2-3)c1
InChIInChI=1S/C21H21F3N2O4S/c1-3-31(28,29)14-4-5-18(30-12-20(7-8-20)21(22,23)24)17(11-14)16-10-13(2)26(27)19-15(16)6-9-25-19/h4-6,9-11,27H,3,7-8,12H2,1-2H3
InChIKeyROKYNWKUIKPUOM-UHFFFAOYSA-N
XLogP4.72
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[5-ethylsulfonyl-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[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 4-[5-ethylsulfonyl-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 4-[5-ethylsulfonyl-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine (CID 135278775) is 4-[5-ethylsulfonyl-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-[5-ethylsulfonyl-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-[5-ethylsulfonyl-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine is CCS(=O)(=O)c1ccc(OCC2(C(F)(F)F)CC2)c(-c2cc(C)n(O)c3nccc2-3)c1.
What is the InChIKey of 4-[5-ethylsulfonyl-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
The InChIKey is ROKYNWKUIKPUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4S/c1-3-31(28,29)14-4-5-18(30-12-20(7-8-20)21(22,23)24)17(11-14)16-10-13(2)26(27)19-15(16)6-9-25-19/h4-6,9-11,27H,3,7-8,12H2,1-2H3.
What are the key properties of 4-[5-ethylsulfonyl-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
4-[5-ethylsulfonyl-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine has a molecular weight of 454.47 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethylsulfonyl-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 135278775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).