1-(benzenesulfonyl)-4-bromo-5-fluoro-2-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridine

C19H13BrFN3O3S — CID 164572884

IUPAC1-(benzenesulfonyl)-4-bromo-5-fluoro-2-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridine
SMILESCOc1cc(-c2cc3c(Br)c(F)cnc3n2S(=O)(=O)c2ccccc2)ccn1
InChIInChI=1S/C19H13BrFN3O3S/c1-27-17-9-12(7-8-22-17)16-10-14-18(20)15(21)11-23-19(14)24(16)28(25,26)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyBEVGNCCMPMAQNK-UHFFFAOYSA-N
MW462.30 g/mol
LogP4.25
Rot. Bonds4

About 1-(benzenesulfonyl)-4-bromo-5-fluoro-2-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-4-bromo-5-fluoro-2-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridine (PubChem CID 164572884) has the molecular formula C19H13BrFN3O3S and a molecular weight of 462.30 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-bromo-5-fluoro-2-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-bromo-5-fluoro-2-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridine
PubChem CID164572884
Molecular FormulaC19H13BrFN3O3S
Molecular Weight462.30 g/mol
Exact Mass460.98
IUPAC Name1-(benzenesulfonyl)-4-bromo-5-fluoro-2-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridine
SMILESCOc1cc(-c2cc3c(Br)c(F)cnc3n2S(=O)(=O)c2ccccc2)ccn1
InChIInChI=1S/C19H13BrFN3O3S/c1-27-17-9-12(7-8-22-17)16-10-14-18(20)15(21)11-23-19(14)24(16)28(25,26)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyBEVGNCCMPMAQNK-UHFFFAOYSA-N
XLogP4.25
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-bromo-5-fluoro-2-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-4-bromo-5-fluoro-2-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridine (CID 164572884) is 1-(benzenesulfonyl)-4-bromo-5-fluoro-2-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-bromo-5-fluoro-2-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-4-bromo-5-fluoro-2-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridine is COc1cc(-c2cc3c(Br)c(F)cnc3n2S(=O)(=O)c2ccccc2)ccn1.
What is the InChIKey of 1-(benzenesulfonyl)-4-bromo-5-fluoro-2-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridine?
The InChIKey is BEVGNCCMPMAQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrFN3O3S/c1-27-17-9-12(7-8-22-17)16-10-14-18(20)15(21)11-23-19(14)24(16)28(25,26)13-5-3-2-4-6-13/h2-11H,1H3.
What are the key properties of 1-(benzenesulfonyl)-4-bromo-5-fluoro-2-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-4-bromo-5-fluoro-2-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridine has a molecular weight of 462.30 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-bromo-5-fluoro-2-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 164572884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).