1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3-methylsulfonylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

C28H24FN3O5S3 — CID 67002891

IUPAC1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3-methylsulfonylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESCc1ccc(S(=O)(=O)n2c(-c3cccc(S(C)(=O)=O)c3)cc3c(-c4cnc(C5(O)CCC5)s4)c(F)cnc32)cc1
InChIInChI=1S/C28H24FN3O5S3/c1-17-7-9-19(10-8-17)40(36,37)32-23(18-5-3-6-20(13-18)39(2,34)35)14-21-25(22(29)15-30-26(21)32)24-16-31-27(38-24)28(33)11-4-12-28/h3,5-10,13-16,33H,4,11-12H2,1-2H3
InChIKeyCHEWWXWUHLYPGY-UHFFFAOYSA-N
MW597.72 g/mol
LogP5.29
Rot. Bonds6

About 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3-methylsulfonylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3-methylsulfonylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 67002891) has the molecular formula C28H24FN3O5S3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3-methylsulfonylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3-methylsulfonylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
PubChem CID67002891
Molecular FormulaC28H24FN3O5S3
Molecular Weight597.72 g/mol
Exact Mass597.09
IUPAC Name1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3-methylsulfonylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESCc1ccc(S(=O)(=O)n2c(-c3cccc(S(C)(=O)=O)c3)cc3c(-c4cnc(C5(O)CCC5)s4)c(F)cnc32)cc1
InChIInChI=1S/C28H24FN3O5S3/c1-17-7-9-19(10-8-17)40(36,37)32-23(18-5-3-6-20(13-18)39(2,34)35)14-21-25(22(29)15-30-26(21)32)24-16-31-27(38-24)28(33)11-4-12-28/h3,5-10,13-16,33H,4,11-12H2,1-2H3
InChIKeyCHEWWXWUHLYPGY-UHFFFAOYSA-N
XLogP5.29
TPSA119.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3-methylsulfonylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3-methylsulfonylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The IUPAC name of 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3-methylsulfonylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 67002891) is 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3-methylsulfonylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.
What is the SMILES notation for 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3-methylsulfonylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The canonical SMILES for 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3-methylsulfonylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is Cc1ccc(S(=O)(=O)n2c(-c3cccc(S(C)(=O)=O)c3)cc3c(-c4cnc(C5(O)CCC5)s4)c(F)cnc32)cc1.
What is the InChIKey of 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3-methylsulfonylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The InChIKey is CHEWWXWUHLYPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O5S3/c1-17-7-9-19(10-8-17)40(36,37)32-23(18-5-3-6-20(13-18)39(2,34)35)14-21-25(22(29)15-30-26(21)32)24-16-31-27(38-24)28(33)11-4-12-28/h3,5-10,13-16,33H,4,11-12H2,1-2H3.
What are the key properties of 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3-methylsulfonylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3-methylsulfonylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 597.72 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3-methylsulfonylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 67002891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).