2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carbonyl]amino]phenyl]sulfamoyl]ethyl acetate

C31H38F2N6O5S — CID 176791613

About 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carbonyl]amino]phenyl]sulfamoyl]ethyl acetate

2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carbonyl]amino]phenyl]sulfamoyl]ethyl acetate (PubChem CID 176791613) has the molecular formula C31H38F2N6O5S and a molecular weight of 644.75 g/mol. Its IUPAC name is 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carbonyl]amino]phenyl]sulfamoyl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carbonyl]amino]phenyl]sulfamoyl]ethyl acetate
• PubChem CID: 176791613
• Molecular Formula: C31H38F2N6O5S
• Molecular Weight: 644.75 g/mol
• Exact Mass: 644.26
• IUPAC Name: 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carbonyl]amino]phenyl]sulfamoyl]ethyl acetate
• SMILES: CC(=O)OCCS(=O)(=O)Nc1ccc(NC(=O)c2cc3ccn(C)c3c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
• InChI: InChI=1S/C31H38F2N6O5S/c1-21(40)44-17-18-45(42,43)36-23-3-4-24(26(20-23)38-13-8-30(6-7-30)9-14-38)35-29(41)25-19-22-5-12-37(2)27(22)28(34-25)39-15-10-31(32,33)11-16-39/h3-5,12,19-20,36H,6-11,13-18H2,1-2H3,(H,35,41)
• InChIKey: PUPQABSGVRLFAB-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 125.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.75
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carbonyl]amino]phenyl]sulfamoyl]ethyl acetate?

The IUPAC name of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carbonyl]amino]phenyl]sulfamoyl]ethyl acetate (CID 176791613) is 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carbonyl]amino]phenyl]sulfamoyl]ethyl acetate.

What is the SMILES notation for 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carbonyl]amino]phenyl]sulfamoyl]ethyl acetate?

The canonical SMILES for 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carbonyl]amino]phenyl]sulfamoyl]ethyl acetate is CC(=O)OCCS(=O)(=O)Nc1ccc(NC(=O)c2cc3ccn(C)c3c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1.

What is the InChIKey of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carbonyl]amino]phenyl]sulfamoyl]ethyl acetate?

The InChIKey is PUPQABSGVRLFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N6O5S/c1-21(40)44-17-18-45(42,43)36-23-3-4-24(26(20-23)38-13-8-30(6-7-30)9-14-38)35-29(41)25-19-22-5-12-37(2)27(22)28(34-25)39-15-10-31(32,33)11-16-39/h3-5,12,19-20,36H,6-11,13-18H2,1-2H3,(H,35,41).

What are the key properties of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carbonyl]amino]phenyl]sulfamoyl]ethyl acetate?

2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carbonyl]amino]phenyl]sulfamoyl]ethyl acetate has a molecular weight of 644.75 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carbonyl]amino]phenyl]sulfamoyl]ethyl acetate is sourced from PubChem (CID 176791613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).