3-[3-[9-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione

C43H59F3N10O5S — CID 177052145

About 3-[3-[9-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione

3-[3-[9-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione (PubChem CID 177052145) has the molecular formula C43H59F3N10O5S and a molecular weight of 885.07 g/mol. Its IUPAC name is 3-[3-[9-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-[9-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 177052145
• Molecular Formula: C43H59F3N10O5S
• Molecular Weight: 885.07 g/mol
• Exact Mass: 884.43
• IUPAC Name: 3-[3-[9-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione
• SMILES: CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)N4CCC(CN5CCC6(CC5)CCN(c5cccc(C7CCC(=O)NC7=O)c5)CC6)CC4)CC3)ncc2C(F)(F)F)cn1
• InChI: InChI=1S/C43H59F3N10O5S/c1-41(2,59)29-54-28-32(25-48-54)38-36(43(44,45)46)26-47-40(51-38)49-33-10-18-56(19-11-33)62(60,61)55-16-8-30(9-17-55)27-52-20-12-42(13-21-52)14-22-53(23-15-42)34-5-3-4-31(24-34)35-6-7-37(57)50-39(35)58/h3-5,24-26,28,30,33,35,59H,6-23,27,29H2,1-2H3,(H,47,49,51)(H,50,57,58)
• InChIKey: XWVOYFQSNXHJCP-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 169.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.07
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[9-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[3-[9-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione (CID 177052145) is 3-[3-[9-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-[9-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-[9-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione is CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)N4CCC(CN5CCC6(CC5)CCN(c5cccc(C7CCC(=O)NC7=O)c5)CC6)CC4)CC3)ncc2C(F)(F)F)cn1.

What is the InChIKey of 3-[3-[9-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione?

The InChIKey is XWVOYFQSNXHJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59F3N10O5S/c1-41(2,59)29-54-28-32(25-48-54)38-36(43(44,45)46)26-47-40(51-38)49-33-10-18-56(19-11-33)62(60,61)55-16-8-30(9-17-55)27-52-20-12-42(13-21-52)14-22-53(23-15-42)34-5-3-4-31(24-34)35-6-7-37(57)50-39(35)58/h3-5,24-26,28,30,33,35,59H,6-23,27,29H2,1-2H3,(H,47,49,51)(H,50,57,58).

What are the key properties of 3-[3-[9-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione?

3-[3-[9-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione has a molecular weight of 885.07 g/mol, XLogP of 4.87, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[9-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 177052145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).