5-bromo-3-(2-fluoro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C19H13BrFN3O2S — CID 135238468

IUPAC5-bromo-3-(2-fluoro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccnc(F)c3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C19H13BrFN3O2S/c1-12-2-4-15(5-3-12)27(25,26)24-11-17(13-6-7-22-18(21)8-13)16-9-14(20)10-23-19(16)24/h2-11H,1H3
InChIKeyMMYVJQUYJUCKAY-UHFFFAOYSA-N
MW446.30 g/mol
LogP4.55
Rot. Bonds3

About 5-bromo-3-(2-fluoro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

5-bromo-3-(2-fluoro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 135238468) has the molecular formula C19H13BrFN3O2S and a molecular weight of 446.30 g/mol. Its IUPAC name is 5-bromo-3-(2-fluoro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-3-(2-fluoro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID135238468
Molecular FormulaC19H13BrFN3O2S
Molecular Weight446.30 g/mol
Exact Mass444.99
IUPAC Name5-bromo-3-(2-fluoro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccnc(F)c3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C19H13BrFN3O2S/c1-12-2-4-15(5-3-12)27(25,26)24-11-17(13-6-7-22-18(21)8-13)16-9-14(20)10-23-19(16)24/h2-11H,1H3
InChIKeyMMYVJQUYJUCKAY-UHFFFAOYSA-N
XLogP4.55
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 141325151
[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanamine
CID 66778359
5-bromo-1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]pyrrolo[2,3-b]pyridine
CID 59700039
[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate
CID 59699753
5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane
CID 144646789
5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane
CID 144646803
1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 73014138
5-bromo-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-amine
CID 175823133
ethane;3-(4-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
CID 144647082
5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole
CID 132573373
5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole
CID 10002663
3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 67988119

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-fluoro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-3-(2-fluoro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 135238468) is 5-bromo-3-(2-fluoro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-3-(2-fluoro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-3-(2-fluoro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(F)c3)c3cc(Br)cnc32)cc1.
What is the InChIKey of 5-bromo-3-(2-fluoro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is MMYVJQUYJUCKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrFN3O2S/c1-12-2-4-15(5-3-12)27(25,26)24-11-17(13-6-7-22-18(21)8-13)16-9-14(20)10-23-19(16)24/h2-11H,1H3.
What are the key properties of 5-bromo-3-(2-fluoro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
5-bromo-3-(2-fluoro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 446.30 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-fluoro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 135238468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).