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

C42H54F3N9O4S — CID 177052476

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

3-[3-[3-[1-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]phenyl]piperidine-2,6-dione (PubChem CID 177052476) has the molecular formula C42H54F3N9O4S and a molecular weight of 838.01 g/mol. Its IUPAC name is 3-[3-[3-[1-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-[3-[1-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]phenyl]piperidine-2,6-dione
• PubChem CID: 177052476
• Molecular Formula: C42H54F3N9O4S
• Molecular Weight: 838.01 g/mol
• Exact Mass: 837.40
• IUPAC Name: 3-[3-[3-[1-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]phenyl]piperidine-2,6-dione
• SMILES: CC(C)(O)Cn1cc(-c2nc(NC3CCN(SN4CCC(CN5CCC(OCC#Cc6cccc(C7CCC(=O)NC7=O)c6)CC5)CC4)CC3)ncc2C(F)(F)F)cn1
• InChI: InChI=1S/C42H54F3N9O4S/c1-41(2,57)28-52-27-32(24-47-52)38-36(42(43,44)45)25-46-40(50-38)48-33-12-20-54(21-13-33)59-53-18-10-30(11-19-53)26-51-16-14-34(15-17-51)58-22-4-6-29-5-3-7-31(23-29)35-8-9-37(55)49-39(35)56/h3,5,7,23-25,27,30,33-35,57H,8-22,26,28H2,1-2H3,(H,46,48,50)(H,49,55,56)
• InChIKey: AASHRPUMHBOCMI-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 140.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.01
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-[3-[1-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]phenyl]piperidine-2,6-dione (CID 177052476) is 3-[3-[3-[1-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]phenyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[3-[3-[1-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]phenyl]piperidine-2,6-dione is CC(C)(O)Cn1cc(-c2nc(NC3CCN(SN4CCC(CN5CCC(OCC#Cc6cccc(C7CCC(=O)NC7=O)c6)CC5)CC4)CC3)ncc2C(F)(F)F)cn1.

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

The InChIKey is AASHRPUMHBOCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54F3N9O4S/c1-41(2,57)28-52-27-32(24-47-52)38-36(42(43,44)45)25-46-40(50-38)48-33-12-20-54(21-13-33)59-53-18-10-30(11-19-53)26-51-16-14-34(15-17-51)58-22-4-6-29-5-3-7-31(23-29)35-8-9-37(55)49-39(35)56/h3,5,7,23-25,27,30,33-35,57H,8-22,26,28H2,1-2H3,(H,46,48,50)(H,49,55,56).

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

3-[3-[3-[1-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]phenyl]piperidine-2,6-dione has a molecular weight of 838.01 g/mol, XLogP of 5.33, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[1-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 177052476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).