5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole

C22H13F2N3O3S — CID 58758525

IUPAC5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnco2)c2cc(-c3ccc(F)cc3F)cnc21
InChIInChI=1S/C22H13F2N3O3S/c23-15-6-7-17(20(24)9-15)14-8-18-19(21-11-25-13-30-21)12-27(22(18)26-10-14)31(28,29)16-4-2-1-3-5-16/h1-13H
InChIKeyHMBMUQVILSCLTB-UHFFFAOYSA-N
MW437.43 g/mol
LogP4.87
Rot. Bonds4

About 5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole

5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole (PubChem CID 58758525) has the molecular formula C22H13F2N3O3S and a molecular weight of 437.43 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole
PubChem CID58758525
Molecular FormulaC22H13F2N3O3S
Molecular Weight437.43 g/mol
Exact Mass437.06
IUPAC Name5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnco2)c2cc(-c3ccc(F)cc3F)cnc21
InChIInChI=1S/C22H13F2N3O3S/c23-15-6-7-17(20(24)9-15)14-8-18-19(21-11-25-13-30-21)12-27(22(18)26-10-14)31(28,29)16-4-2-1-3-5-16/h1-13H
InChIKeyHMBMUQVILSCLTB-UHFFFAOYSA-N
XLogP4.87
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole?
The IUPAC name of 5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole (CID 58758525) is 5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole?
The canonical SMILES for 5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole is O=S(=O)(c1ccccc1)n1cc(-c2cnco2)c2cc(-c3ccc(F)cc3F)cnc21.
What is the InChIKey of 5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole?
The InChIKey is HMBMUQVILSCLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F2N3O3S/c23-15-6-7-17(20(24)9-15)14-8-18-19(21-11-25-13-30-21)12-27(22(18)26-10-14)31(28,29)16-4-2-1-3-5-16/h1-13H.
What are the key properties of 5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole?
5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole has a molecular weight of 437.43 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole is sourced from PubChem (CID 58758525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).