3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[3-methyl-1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

C26H27F2N5O4S — CID 123785787

About 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[3-methyl-1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[3-methyl-1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 123785787) has the molecular formula C26H27F2N5O4S and a molecular weight of 543.60 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[3-methyl-1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[3-methyl-1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 123785787
• Molecular Formula: C26H27F2N5O4S
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.18
• IUPAC Name: 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[3-methyl-1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: CCCS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)c(C)n2)CC1
• InChI: InChI=1S/C26H27F2N5O4S/c1-3-10-38(34,35)32-8-6-19(7-9-32)33-15-22(16(2)31-33)18-11-20-21(14-30-25(20)29-13-18)17-4-5-23-24(12-17)37-26(27,28)36-23/h4-5,11-15,19H,3,6-10H2,1-2H3,(H,29,30)
• InChIKey: XCPIQBCZOZDMNA-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 102.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[3-methyl-1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[3-methyl-1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 123785787) is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[3-methyl-1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[3-methyl-1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[3-methyl-1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is CCCS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)c(C)n2)CC1.

What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[3-methyl-1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is XCPIQBCZOZDMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O4S/c1-3-10-38(34,35)32-8-6-19(7-9-32)33-15-22(16(2)31-33)18-11-20-21(14-30-25(20)29-13-18)17-4-5-23-24(12-17)37-26(27,28)36-23/h4-5,11-15,19H,3,6-10H2,1-2H3,(H,29,30).

What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[3-methyl-1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[3-methyl-1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 543.60 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[3-methyl-1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 123785787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).