5-fluoro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C35H35BF2N4O6S2 — CID 157246606

IUPAC5-fluoro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(C)c3cc(F)cnc32)cc1
InChIInChI=1S/C20H22BFN2O4S.C15H13FN2O2S/c1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21;1-10-3-5-13(6-4-10)21(19,20)18-9-11(2)14-7-12(16)8-17-15(14)18/h6-12H,1-5H3;3-9H,1-2H3
InChIKeyAVVQBTRNSXBHIR-UHFFFAOYSA-N
MW720.63 g/mol
LogP6.05
Rot. Bonds5

About 5-fluoro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

5-fluoro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 157246606) has the molecular formula C35H35BF2N4O6S2 and a molecular weight of 720.63 g/mol. Its IUPAC name is 5-fluoro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-fluoro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
PubChem CID157246606
Molecular FormulaC35H35BF2N4O6S2
Molecular Weight720.63 g/mol
Exact Mass720.21
IUPAC Name5-fluoro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(C)c3cc(F)cnc32)cc1
InChIInChI=1S/C20H22BFN2O4S.C15H13FN2O2S/c1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21;1-10-3-5-13(6-4-10)21(19,20)18-9-11(2)14-7-12(16)8-17-15(14)18/h6-12H,1-5H3;3-9H,1-2H3
InChIKeyAVVQBTRNSXBHIR-UHFFFAOYSA-N
XLogP6.05
TPSA122.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.63
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-(Phenylsulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 45588137
1-Tosyl-1H-pyrrolo(2,3-B)pyridine-4-boronic acid pinacol ester
CID 49758926
5-fluoro-1-((4-methylphenyl)sulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo(2,3-b)pyridine
CID 67285690
(5-Cyano-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)boronic acid pinacol ester
CID 118998185
1-(Phenylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)-1H-pyrrolo[2,3-B]pyridine
CID 45074546
1-(Benzenesulfonyl)-3-pyridin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 60155890
1-(Benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine
CID 57830151
1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-3H-pyrrol-1-ium-4-yl)pyrrolo[2,3-b]pyridine
CID 58758524
1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-2H-pyrrol-1-ium-3-yl)pyrrolo[2,3-b]pyridine
CID 58758535
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tosyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
CID 59414394
3-(2,3-Difluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 59699713
1-(Benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine
CID 59811885

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-fluoro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 157246606) is 5-fluoro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-fluoro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-fluoro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(C)c3cc(F)cnc32)cc1.
What is the InChIKey of 5-fluoro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is AVVQBTRNSXBHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BFN2O4S.C15H13FN2O2S/c1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21;1-10-3-5-13(6-4-10)21(19,20)18-9-11(2)14-7-12(16)8-17-15(14)18/h6-12H,1-5H3;3-9H,1-2H3.
What are the key properties of 5-fluoro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
5-fluoro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 720.63 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 157246606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).