4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine

C22H24F2N2O4S — CID 135278758

IUPAC4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
SMILESCCS(=O)(=O)c1ccc(OC2CCC(F)(F)CC2)c(-c2cc(C)n(O)c3nccc2-3)c1
InChIInChI=1S/C22H24F2N2O4S/c1-3-31(28,29)16-4-5-20(30-15-6-9-22(23,24)10-7-15)19(13-16)18-12-14(2)26(27)21-17(18)8-11-25-21/h4-5,8,11-13,15,27H,3,6-7,9-10H2,1-2H3
InChIKeyMPOALPIOCVMFOH-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.95
Rot. Bonds5

About 4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine

4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine (PubChem CID 135278758) has the molecular formula C22H24F2N2O4S and a molecular weight of 450.51 g/mol. Its IUPAC name is 4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
PubChem CID135278758
Molecular FormulaC22H24F2N2O4S
Molecular Weight450.51 g/mol
Exact Mass450.14
IUPAC Name4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
SMILESCCS(=O)(=O)c1ccc(OC2CCC(F)(F)CC2)c(-c2cc(C)n(O)c3nccc2-3)c1
InChIInChI=1S/C22H24F2N2O4S/c1-3-31(28,29)16-4-5-20(30-15-6-9-22(23,24)10-7-15)19(13-16)18-12-14(2)26(27)21-17(18)8-11-25-21/h4-5,8,11-13,15,27H,3,6-7,9-10H2,1-2H3
InChIKeyMPOALPIOCVMFOH-UHFFFAOYSA-N
XLogP4.95
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfonylphenyl]-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

Related Compounds

4-[5-ethylsulfonyl-2-[(1-methylcyclopropyl)methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
CID 135279052
7-hydroxy-6-methyl-4-[2-(4-propan-2-ylcyclohexyl)oxy-5-propan-2-ylsulfonylphenyl]pyrrolo[2,3-b]pyridine
CID 135279066
2-[4-[4-ethylsulfonyl-2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenoxy]phenyl]acetamide
CID 135278916
tert-butyl N-[[4-[4-ethylsulfonyl-2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenoxy]phenyl]methyl]carbamate
CID 135279136
4-[5-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfonyl)-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
CID 146714086
4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-2-methylisoquinolin-1-one
CID 144832847
3-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
CID 86287759
7-hydroxy-6-methyl-4-[2-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)-5-(1,1,1-trifluoropropan-2-ylsulfonyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine
CID 162608656
5-[2-(4,4-difluorocyclohexyl)oxy-5-(hydroxymethyl)phenyl]-1,3-dimethylpyridin-2-one
CID 123566879
3-[2-(4,4-difluorocyclohexyl)oxy-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine
CID 90416612
N-tert-butyl-4-(4,4-difluorocyclohexyl)oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 155639885
4-[5-(cyclobutylsulfonimidoyl)-2-(4,4-difluorocyclohexyl)oxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227134

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine (CID 135278758) is 4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine is CCS(=O)(=O)c1ccc(OC2CCC(F)(F)CC2)c(-c2cc(C)n(O)c3nccc2-3)c1.
What is the InChIKey of 4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
The InChIKey is MPOALPIOCVMFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O4S/c1-3-31(28,29)16-4-5-20(30-15-6-9-22(23,24)10-7-15)19(13-16)18-12-14(2)26(27)21-17(18)8-11-25-21/h4-5,8,11-13,15,27H,3,6-7,9-10H2,1-2H3.
What are the key properties of 4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine?
4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine has a molecular weight of 450.51 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 135278758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).