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

C30H25F2N3O5S2 — CID 90226282

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

4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine (PubChem CID 90226282) has the molecular formula C30H25F2N3O5S2 and a molecular weight of 609.68 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]thiophen-2-yl]methyl]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]thiophen-2-yl]methyl]morpholine
• PubChem CID: 90226282
• Molecular Formula: C30H25F2N3O5S2
• Molecular Weight: 609.68 g/mol
• Exact Mass: 609.12
• IUPAC Name: 4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(-c4ccc(CN5CCOCC5)s4)cnc32)cc1
• InChI: InChI=1S/C30H25F2N3O5S2/c1-19-5-8-22(9-6-19)42(36,37)35-18-25(23-3-2-4-26-28(23)40-30(31,32)39-26)24-15-20(16-33-29(24)35)27-10-7-21(41-27)17-34-11-13-38-14-12-34/h2-10,15-16,18H,11-14,17H2,1H3
• InChIKey: IJVJQTJNTLYKGG-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 82.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.68
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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]thiophen-2-yl]methyl]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]thiophen-2-yl]methyl]morpholine (CID 90226282) is 4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]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]thiophen-2-yl]methyl]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]thiophen-2-yl]methyl]morpholine is Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(-c4ccc(CN5CCOCC5)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]thiophen-2-yl]methyl]morpholine?

The InChIKey is IJVJQTJNTLYKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N3O5S2/c1-19-5-8-22(9-6-19)42(36,37)35-18-25(23-3-2-4-26-28(23)40-30(31,32)39-26)24-15-20(16-33-29(24)35)27-10-7-21(41-27)17-34-11-13-38-14-12-34/h2-10,15-16,18H,11-14,17H2,1H3.

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]thiophen-2-yl]methyl]morpholine?

4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine has a molecular weight of 609.68 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 9 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]thiophen-2-yl]methyl]morpholine is sourced from PubChem (CID 90226282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).