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

C28H22F2N4O5S2 — CID 90226286

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

4-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine (PubChem CID 90226286) has the molecular formula C28H22F2N4O5S2 and a molecular weight of 596.64 g/mol. Its IUPAC name is 4-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine.

Molecular Properties

• Compound Name: 4-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine
• PubChem CID: 90226286
• Molecular Formula: C28H22F2N4O5S2
• Molecular Weight: 596.64 g/mol
• Exact Mass: 596.10
• IUPAC Name: 4-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(-c4cnc(N5CCOCC5)s4)cnc32)cc1
• InChI: InChI=1S/C28H22F2N4O5S2/c1-17-5-7-19(8-6-17)41(35,36)34-16-22(20-3-2-4-23-25(20)39-28(29,30)38-23)21-13-18(14-31-26(21)34)24-15-32-27(40-24)33-9-11-37-12-10-33/h2-8,13-16H,9-12H2,1H3
• InChIKey: DGBPXUMLDYQLQE-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-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?

The IUPAC name of 4-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine (CID 90226286) is 4-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine.

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

The canonical SMILES for 4-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine is Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(-c4cnc(N5CCOCC5)s4)cnc32)cc1.

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

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

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

4-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-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-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine is sourced from PubChem (CID 90226286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).