2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate

C33H43F2N7O5S — CID 176791692

About 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate

2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate (PubChem CID 176791692) has the molecular formula C33H43F2N7O5S and a molecular weight of 687.81 g/mol. Its IUPAC name is 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate
• PubChem CID: 176791692
• Molecular Formula: C33H43F2N7O5S
• Molecular Weight: 687.81 g/mol
• Exact Mass: 687.30
• IUPAC Name: 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate
• SMILES: CC(C)[C@@H](N)C(=O)OCCS(=O)(=O)Nc1ccc(C(=O)Nc2cc3cc[nH]c3c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
• InChI: InChI=1S/C33H43F2N7O5S/c1-21(2)27(36)31(44)47-17-18-48(45,46)40-23-3-4-24(25(20-23)41-13-8-32(6-7-32)9-14-41)30(43)39-26-19-22-5-12-37-28(22)29(38-26)42-15-10-33(34,35)11-16-42/h3-5,12,19-21,27,37,40H,6-11,13-18,36H2,1-2H3,(H,38,39,43)/t27-/m1/s1
• InChIKey: QGMCLEGOPMTHFT-HHHXNRCGSA-N
• XLogP: 4.70
• TPSA: 162.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.81
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
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)-1H-pyrrolo[2,3-c]pyridin-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate?

The IUPAC name of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate (CID 176791692) is 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate.

What is the SMILES notation for 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate?

The canonical SMILES for 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate is CC(C)[C@@H](N)C(=O)OCCS(=O)(=O)Nc1ccc(C(=O)Nc2cc3cc[nH]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)-1H-pyrrolo[2,3-c]pyridin-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate?

The InChIKey is QGMCLEGOPMTHFT-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H43F2N7O5S/c1-21(2)27(36)31(44)47-17-18-48(45,46)40-23-3-4-24(25(20-23)41-13-8-32(6-7-32)9-14-41)30(43)39-26-19-22-5-12-37-28(22)29(38-26)42-15-10-33(34,35)11-16-42/h3-5,12,19-21,27,37,40H,6-11,13-18,36H2,1-2H3,(H,38,39,43)/t27-/m1/s1.

What are the key properties of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate?

2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate has a molecular weight of 687.81 g/mol, XLogP of 4.70, 11 rotatable bonds, 4 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)-1H-pyrrolo[2,3-c]pyridin-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 176791692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).