5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(1-methylazetidin-3-yl)-1,3-thiazole

C21H19FN4O2S2 — CID 123585982

IUPAC5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(1-methylazetidin-3-yl)-1,3-thiazole
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cnc(C5CN(C)C5)s4)c(F)cnc32)cc1
InChIInChI=1S/C21H19FN4O2S2/c1-13-3-5-15(6-4-13)30(27,28)26-8-7-16-19(17(22)9-23-20(16)26)18-10-24-21(29-18)14-11-25(2)12-14/h3-10,14H,11-12H2,1-2H3
InChIKeySZHIAHIZBBKZOH-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.87
Rot. Bonds4

About 5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(1-methylazetidin-3-yl)-1,3-thiazole

5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(1-methylazetidin-3-yl)-1,3-thiazole (PubChem CID 123585982) has the molecular formula C21H19FN4O2S2 and a molecular weight of 442.54 g/mol. Its IUPAC name is 5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(1-methylazetidin-3-yl)-1,3-thiazole.

Molecular Properties

Compound Name5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(1-methylazetidin-3-yl)-1,3-thiazole
PubChem CID123585982
Molecular FormulaC21H19FN4O2S2
Molecular Weight442.54 g/mol
Exact Mass442.09
IUPAC Name5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(1-methylazetidin-3-yl)-1,3-thiazole
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cnc(C5CN(C)C5)s4)c(F)cnc32)cc1
InChIInChI=1S/C21H19FN4O2S2/c1-13-3-5-15(6-4-13)30(27,28)26-8-7-16-19(17(22)9-23-20(16)26)18-10-24-21(29-18)14-11-25(2)12-14/h3-10,14H,11-12H2,1-2H3
InChIKeySZHIAHIZBBKZOH-UHFFFAOYSA-N
XLogP3.87
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(1-methylazetidin-3-yl)-1,3-thiazole?
The IUPAC name of 5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(1-methylazetidin-3-yl)-1,3-thiazole (CID 123585982) is 5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(1-methylazetidin-3-yl)-1,3-thiazole.
What is the SMILES notation for 5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(1-methylazetidin-3-yl)-1,3-thiazole?
The canonical SMILES for 5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(1-methylazetidin-3-yl)-1,3-thiazole is Cc1ccc(S(=O)(=O)n2ccc3c(-c4cnc(C5CN(C)C5)s4)c(F)cnc32)cc1.
What is the InChIKey of 5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(1-methylazetidin-3-yl)-1,3-thiazole?
The InChIKey is SZHIAHIZBBKZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S2/c1-13-3-5-15(6-4-13)30(27,28)26-8-7-16-19(17(22)9-23-20(16)26)18-10-24-21(29-18)14-11-25(2)12-14/h3-10,14H,11-12H2,1-2H3.
What are the key properties of 5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(1-methylazetidin-3-yl)-1,3-thiazole?
5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(1-methylazetidin-3-yl)-1,3-thiazole has a molecular weight of 442.54 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(1-methylazetidin-3-yl)-1,3-thiazole is sourced from PubChem (CID 123585982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).