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

C21H19FN4O3S2 — CID 67003710

IUPAC3-[5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cnc(C5(O)CN(C)C5)s4)c(F)cnc32)cc1
InChIInChI=1S/C21H19FN4O3S2/c1-13-3-5-14(6-4-13)31(28,29)26-8-7-15-18(16(22)9-23-19(15)26)17-10-24-20(30-17)21(27)11-25(2)12-21/h3-10,27H,11-12H2,1-2H3
InChIKeyPAWMHVPYBSFBNZ-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.98
Rot. Bonds4

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

3-[5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol (PubChem CID 67003710) has the molecular formula C21H19FN4O3S2 and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-[5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol.

Molecular Properties

Compound Name3-[5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol
PubChem CID67003710
Molecular FormulaC21H19FN4O3S2
Molecular Weight458.54 g/mol
Exact Mass458.09
IUPAC Name3-[5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cnc(C5(O)CN(C)C5)s4)c(F)cnc32)cc1
InChIInChI=1S/C21H19FN4O3S2/c1-13-3-5-14(6-4-13)31(28,29)26-8-7-15-18(16(22)9-23-19(15)26)17-10-24-20(30-17)21(27)11-25(2)12-21/h3-10,27H,11-12H2,1-2H3
InChIKeyPAWMHVPYBSFBNZ-UHFFFAOYSA-N
XLogP2.98
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol?
The IUPAC name of 3-[5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol (CID 67003710) is 3-[5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol.
What is the SMILES notation for 3-[5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol?
The canonical SMILES for 3-[5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol is Cc1ccc(S(=O)(=O)n2ccc3c(-c4cnc(C5(O)CN(C)C5)s4)c(F)cnc32)cc1.
What is the InChIKey of 3-[5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol?
The InChIKey is PAWMHVPYBSFBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S2/c1-13-3-5-14(6-4-13)31(28,29)26-8-7-15-18(16(22)9-23-19(15)26)17-10-24-20(30-17)21(27)11-25(2)12-21/h3-10,27H,11-12H2,1-2H3.
What are the key properties of 3-[5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol?
3-[5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol has a molecular weight of 458.54 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol is sourced from PubChem (CID 67003710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).