N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide

C31H39F2N5O4S — CID 176791869

About N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide

N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide (PubChem CID 176791869) has the molecular formula C31H39F2N5O4S and a molecular weight of 615.75 g/mol. Its IUPAC name is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide
• PubChem CID: 176791869
• Molecular Formula: C31H39F2N5O4S
• Molecular Weight: 615.75 g/mol
• Exact Mass: 615.27
• IUPAC Name: N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide
• SMILES: C[C@H](CO)NS(=O)(=O)c1ccc(NC(=O)c2cc(N3CCC(F)(F)CC3)c3c(ccn3C)c2)c(N2CCC3(CC2)CC3)c1
• InChI: InChI=1S/C31H39F2N5O4S/c1-21(20-39)35-43(41,42)24-3-4-25(26(19-24)37-13-8-30(6-7-30)9-14-37)34-29(40)23-17-22-5-12-36(2)28(22)27(18-23)38-15-10-31(32,33)11-16-38/h3-5,12,17-19,21,35,39H,6-11,13-16,20H2,1-2H3,(H,34,40)/t21-/m1/s1
• InChIKey: XLZBTYUJWCFCLN-OAQYLSRUSA-N
• XLogP: 4.71
• TPSA: 106.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.75
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide?

The IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide (CID 176791869) is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide.

What is the SMILES notation for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide?

The canonical SMILES for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide is C[C@H](CO)NS(=O)(=O)c1ccc(NC(=O)c2cc(N3CCC(F)(F)CC3)c3c(ccn3C)c2)c(N2CCC3(CC2)CC3)c1.

What is the InChIKey of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide?

The InChIKey is XLZBTYUJWCFCLN-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H39F2N5O4S/c1-21(20-39)35-43(41,42)24-3-4-25(26(19-24)37-13-8-30(6-7-30)9-14-37)34-29(40)23-17-22-5-12-36(2)28(22)27(18-23)38-15-10-31(32,33)11-16-38/h3-5,12,17-19,21,35,39H,6-11,13-16,20H2,1-2H3,(H,34,40)/t21-/m1/s1.

What are the key properties of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide?

N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide has a molecular weight of 615.75 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide is sourced from PubChem (CID 176791869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).