5-fluoro-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

C34H33BF2N4O6S2 — CID 157390718

IUPAC5-fluoro-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)n2ccc3cc(F)cnc32)cc1
InChIInChI=1S/C20H22BFN2O4S.C14H11FN2O2S/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;1-10-2-4-13(5-3-10)20(18,19)17-7-6-11-8-12(15)9-16-14(11)17/h6-12H,1-5H3;2-9H,1H3
InChIKeyBLYVSBXKNWDBIP-UHFFFAOYSA-N
MW706.60 g/mol
LogP5.74
Rot. Bonds5

About 5-fluoro-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-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 157390718) has the molecular formula C34H33BF2N4O6S2 and a molecular weight of 706.60 g/mol. Its IUPAC name is 5-fluoro-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-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 CID157390718
Molecular FormulaC34H33BF2N4O6S2
Molecular Weight706.60 g/mol
Exact Mass706.19
IUPAC Name5-fluoro-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)n2ccc3cc(F)cnc32)cc1
InChIInChI=1S/C20H22BFN2O4S.C14H11FN2O2S/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;1-10-2-4-13(5-3-10)20(18,19)17-7-6-11-8-12(15)9-16-14(11)17/h6-12H,1-5H3;2-9H,1H3
InChIKeyBLYVSBXKNWDBIP-UHFFFAOYSA-N
XLogP5.74
TPSA122.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.60
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-fluoro-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 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

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
3-[2-[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine
CID 53145459
3-[2-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine
CID 53145473
3-(2-{4-[(2-fluorophenyl)sulfonyl]piperazin-1-yl}ethyl)-1-methyl-1H-pyrrolo[2,3-b]pyridine
CID 53145476
1-(2,5-Difluorobenzenesulfonyl)-4-{1-methyl-1H-pyrrolo[2,3-B]pyridin-3-YL}-1,2,3,6-tetrahydropyridine
CID 53161192
1-(3,4-Difluorobenzenesulfonyl)-4-{1-methyl-1H-pyrrolo[2,3-B]pyridin-3-YL}-1,2,3,6-tetrahydropyridine
CID 53161193
1-(2,5-Difluorobenzenesulfonyl)-4-{1-propyl-1H-pyrrolo[2,3-B]pyridin-3-YL}-1,2,3,6-tetrahydropyridine
CID 71840194
1-(4-Methylphenyl)sulfonyl-6-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridine
CID 172434569
3-(2,6-difluoropyridin-4-yl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 67440373

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-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-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 157390718) is 5-fluoro-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-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-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)n2ccc3cc(F)cnc32)cc1.
What is the InChIKey of 5-fluoro-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 BLYVSBXKNWDBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BFN2O4S.C14H11FN2O2S/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;1-10-2-4-13(5-3-10)20(18,19)17-7-6-11-8-12(15)9-16-14(11)17/h6-12H,1-5H3;2-9H,1H3.
What are the key properties of 5-fluoro-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-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 706.60 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-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 157390718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).