3-[6-[3-[1-[1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H47F4N9O8S — CID 177052590

About 3-[6-[3-[1-[1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-[1-[1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177052590) has the molecular formula C45H47F4N9O8S and a molecular weight of 949.98 g/mol. Its IUPAC name is 3-[6-[3-[1-[1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[1-[1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 177052590
• Molecular Formula: C45H47F4N9O8S
• Molecular Weight: 949.98 g/mol
• Exact Mass: 949.32
• IUPAC Name: 3-[6-[3-[1-[1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(C)(O)Cn1cc(-c2nc(Nc3ccc(S(=O)(=O)N4CCC(C(=O)N5CCC(OCC#Cc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3F)ncc2C(F)(F)F)cn1
• InChI: InChI=1S/C45H47F4N9O8S/c1-44(2,63)26-56-24-30(22-51-56)39-34(45(47,48)49)23-50-43(54-39)52-36-8-6-32(21-35(36)46)67(64,65)57-17-11-28(12-18-57)41(61)55-15-13-31(14-16-55)66-19-3-4-27-5-7-33-29(20-27)25-58(42(33)62)37-9-10-38(59)53-40(37)60/h5-8,20-24,28,31,37,63H,9-19,25-26H2,1-2H3,(H,50,52,54)(H,53,59,60)
• InChIKey: XCSFQXYXQWHURH-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 209.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.98
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[6-[3-[1-[1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[1-[1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177052590) is 3-[6-[3-[1-[1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[3-[1-[1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(O)Cn1cc(-c2nc(Nc3ccc(S(=O)(=O)N4CCC(C(=O)N5CCC(OCC#Cc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3F)ncc2C(F)(F)F)cn1.

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

The InChIKey is XCSFQXYXQWHURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47F4N9O8S/c1-44(2,63)26-56-24-30(22-51-56)39-34(45(47,48)49)23-50-43(54-39)52-36-8-6-32(21-35(36)46)67(64,65)57-17-11-28(12-18-57)41(61)55-15-13-31(14-16-55)66-19-3-4-27-5-7-33-29(20-27)25-58(42(33)62)37-9-10-38(59)53-40(37)60/h5-8,20-24,28,31,37,63H,9-19,25-26H2,1-2H3,(H,50,52,54)(H,53,59,60).

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

3-[6-[3-[1-[1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 949.98 g/mol, XLogP of 4.23, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[1-[1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177052590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).