3-[4-[3-[1-[[1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]phenyl]piperidine-2,6-dione

C43H48F4N8O6S — CID 177052972

About 3-[4-[3-[1-[[1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]phenyl]piperidine-2,6-dione

3-[4-[3-[1-[[1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]phenyl]piperidine-2,6-dione (PubChem CID 177052972) has the molecular formula C43H48F4N8O6S and a molecular weight of 880.97 g/mol. Its IUPAC name is 3-[4-[3-[1-[[1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[1-[[1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]phenyl]piperidine-2,6-dione
• PubChem CID: 177052972
• Molecular Formula: C43H48F4N8O6S
• Molecular Weight: 880.97 g/mol
• Exact Mass: 880.34
• IUPAC Name: 3-[4-[3-[1-[[1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]phenyl]piperidine-2,6-dione
• SMILES: CC(C)(O)Cn1cc(-c2nc(Nc3ccc(S(=O)(=O)N4CCC(CN5CCC(OCC#Cc6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)cc3F)ncc2C(F)(F)F)cn1
• InChI: InChI=1S/C43H48F4N8O6S/c1-42(2,58)27-54-26-31(23-49-54)39-35(43(45,46)47)24-48-41(52-39)50-37-11-9-33(22-36(37)44)62(59,60)55-19-13-29(14-20-55)25-53-17-15-32(16-18-53)61-21-3-4-28-5-7-30(8-6-28)34-10-12-38(56)51-40(34)57/h5-9,11,22-24,26,29,32,34,58H,10,12-21,25,27H2,1-2H3,(H,48,50,52)(H,51,56,57)
• InChIKey: VWRBAAJCUBTCNG-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 171.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.97
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3-[1-[[1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]phenyl]piperidine-2,6-dione (CID 177052972) is 3-[4-[3-[1-[[1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]phenyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[3-[1-[[1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]phenyl]piperidine-2,6-dione is CC(C)(O)Cn1cc(-c2nc(Nc3ccc(S(=O)(=O)N4CCC(CN5CCC(OCC#Cc6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)cc3F)ncc2C(F)(F)F)cn1.

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

The InChIKey is VWRBAAJCUBTCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48F4N8O6S/c1-42(2,58)27-54-26-31(23-49-54)39-35(43(45,46)47)24-48-41(52-39)50-37-11-9-33(22-36(37)44)62(59,60)55-19-13-29(14-20-55)25-53-17-15-32(16-18-53)61-21-3-4-28-5-7-30(8-6-28)34-10-12-38(56)51-40(34)57/h5-9,11,22-24,26,29,32,34,58H,10,12-21,25,27H2,1-2H3,(H,48,50,52)(H,51,56,57).

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

3-[4-[3-[1-[[1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]phenyl]piperidine-2,6-dione has a molecular weight of 880.97 g/mol, XLogP of 5.47, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[1-[[1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 177052972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).