4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine

C28H22F2N4O5S2 — CID 90398772

About 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine

4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine (PubChem CID 90398772) has the molecular formula C28H22F2N4O5S2 and a molecular weight of 596.64 g/mol. Its IUPAC name is 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine.

Molecular Properties

• Compound Name: 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine
• PubChem CID: 90398772
• Molecular Formula: C28H22F2N4O5S2
• Molecular Weight: 596.64 g/mol
• Exact Mass: 596.10
• IUPAC Name: 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ccc4c(c3)OC(F)(F)O4)c3cc(-c4csc(N5CCOCC5)n4)cnc32)cc1
• InChI: InChI=1S/C28H22F2N4O5S2/c1-17-2-5-20(6-3-17)41(35,36)34-15-22(18-4-7-24-25(13-18)39-28(29,30)38-24)21-12-19(14-31-26(21)34)23-16-40-27(32-23)33-8-10-37-11-9-33/h2-7,12-16H,8-11H2,1H3
• InChIKey: NFKOKPMEZPTFGE-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 95.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.64
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?

The IUPAC name of 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine (CID 90398772) is 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine.

What is the SMILES notation for 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?

The canonical SMILES for 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine is Cc1ccc(S(=O)(=O)n2cc(-c3ccc4c(c3)OC(F)(F)O4)c3cc(-c4csc(N5CCOCC5)n4)cnc32)cc1.

What is the InChIKey of 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?

The InChIKey is NFKOKPMEZPTFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N4O5S2/c1-17-2-5-20(6-3-17)41(35,36)34-15-22(18-4-7-24-25(13-18)39-28(29,30)38-24)21-12-19(14-31-26(21)34)23-16-40-27(32-23)33-8-10-37-11-9-33/h2-7,12-16H,8-11H2,1H3.

What are the key properties of 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?

4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine has a molecular weight of 596.64 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine is sourced from PubChem (CID 90398772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).