4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfanylphenyl]-7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium

C22H25F2N2O2S+ — CID 135278896

IUPAC4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfanylphenyl]-7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium
SMILESCCSc1ccc(OC2CCC(F)(F)CC2)c(-c2cc(C)[n+](O)c3[nH]ccc23)c1
InChIInChI=1S/C22H24F2N2O2S/c1-3-29-16-4-5-20(28-15-6-9-22(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/p+1
InChIKeyGPJPFXSRVTUSDF-UHFFFAOYSA-O
MW419.52 g/mol
LogP5.74
Rot. Bonds5

About 4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfanylphenyl]-7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium

4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfanylphenyl]-7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium (PubChem CID 135278896) has the molecular formula C22H25F2N2O2S+ and a molecular weight of 419.52 g/mol. Its IUPAC name is 4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfanylphenyl]-7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium.

Molecular Properties

Compound Name4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfanylphenyl]-7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium
PubChem CID135278896
Molecular FormulaC22H25F2N2O2S+
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Name4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfanylphenyl]-7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium
SMILESCCSc1ccc(OC2CCC(F)(F)CC2)c(-c2cc(C)[n+](O)c3[nH]ccc23)c1
InChIInChI=1S/C22H24F2N2O2S/c1-3-29-16-4-5-20(28-15-6-9-22(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/p+1
InChIKeyGPJPFXSRVTUSDF-UHFFFAOYSA-O
XLogP5.74
TPSA49.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfanylphenyl]-1,3-dimethylpyridin-2-one
CID 134311065
3-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
CID 86287759
4-(2-cyclohexyloxy-5-cyclopropylsulfanylphenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine
CID 135278815
N-[4-(4,4-difluorocyclohexyl)oxy-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
CID 71617461
4-[5-(cyclobutylsulfonimidoyl)-2-(4,4-difluorocyclohexyl)oxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227134
N-(4,4-difluorocyclohexyl)-4-ethylsulfanyl-2-[4-methyl-3-(methylamino)cyclopenta-1,4-dien-1-yl]aniline
CID 134311059
2-bromo-1-(4,4-difluorocyclohexyl)oxy-4-methylbenzene
CID 135227009
[6-(4-ethenyl-4-fluorocyclohexyl)oxy-5-(7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-3-pyridinyl]methanamine
CID 135278699
4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
CID 135278758
5-[2-(4,4-difluorocyclohexyl)oxy-5-(hydroxymethyl)phenyl]-1,3-dimethylpyridin-2-one
CID 123566879
4-(2-cyclohexyloxy-5-methylsulfanylphenyl)-2-methylisoquinolin-1-one
CID 134311224
5-chloro-2-(4,4-dimethylcyclohexyl)oxybenzoic acid
CID 114340744

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfanylphenyl]-7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium?
The IUPAC name of 4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfanylphenyl]-7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium (CID 135278896) is 4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfanylphenyl]-7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium.
What is the SMILES notation for 4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfanylphenyl]-7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium?
The canonical SMILES for 4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfanylphenyl]-7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium is CCSc1ccc(OC2CCC(F)(F)CC2)c(-c2cc(C)[n+](O)c3[nH]ccc23)c1.
What is the InChIKey of 4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfanylphenyl]-7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium?
The InChIKey is GPJPFXSRVTUSDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24F2N2O2S/c1-3-29-16-4-5-20(28-15-6-9-22(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/p+1.
What are the key properties of 4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfanylphenyl]-7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium?
4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfanylphenyl]-7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium has a molecular weight of 419.52 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfanylphenyl]-7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium is sourced from PubChem (CID 135278896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).