1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine

C18H11BrFN3O2S — CID 137355801

IUPAC1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1c(-c2ccc(F)nc2)cc2cc(Br)cnc21
InChIInChI=1S/C18H11BrFN3O2S/c19-14-8-13-9-16(12-6-7-17(20)21-10-12)23(18(13)22-11-14)26(24,25)15-4-2-1-3-5-15/h1-11H
InChIKeyCFEGJDAJGRKQFP-UHFFFAOYSA-N
MW432.27 g/mol
LogP4.24
Rot. Bonds3

About 1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine (PubChem CID 137355801) has the molecular formula C18H11BrFN3O2S and a molecular weight of 432.27 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine
PubChem CID137355801
Molecular FormulaC18H11BrFN3O2S
Molecular Weight432.27 g/mol
Exact Mass430.97
IUPAC Name1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1c(-c2ccc(F)nc2)cc2cc(Br)cnc21
InChIInChI=1S/C18H11BrFN3O2S/c19-14-8-13-9-16(12-6-7-17(20)21-10-12)23(18(13)22-11-14)26(24,25)15-4-2-1-3-5-15/h1-11H
InChIKeyCFEGJDAJGRKQFP-UHFFFAOYSA-N
XLogP4.24
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 54.24
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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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine (CID 137355801) is 1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1c(-c2ccc(F)nc2)cc2cc(Br)cnc21.
What is the InChIKey of 1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine?
The InChIKey is CFEGJDAJGRKQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrFN3O2S/c19-14-8-13-9-16(12-6-7-17(20)21-10-12)23(18(13)22-11-14)26(24,25)15-4-2-1-3-5-15/h1-11H.
What are the key properties of 1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine has a molecular weight of 432.27 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 137355801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).