3-[4-[4-[[1-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanyl-methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

C42H52F4N10O3S — CID 177052207

About 3-[4-[4-[[1-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanyl-methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

3-[4-[4-[[1-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanyl-methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 177052207) has the molecular formula C42H52F4N10O3S and a molecular weight of 853.00 g/mol. Its IUPAC name is 3-[4-[4-[[1-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanyl-methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[[1-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanyl-methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 177052207
• Molecular Formula: C42H52F4N10O3S
• Molecular Weight: 853.00 g/mol
• Exact Mass: 852.39
• IUPAC Name: 3-[4-[4-[[1-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanyl-methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: CN(CCN1CCC(CN2CCN(c3ccc(C4CCC(=O)NC4=O)cc3)CC2)CC1)Sc1ccc(Nc2ncc(C(F)(F)F)c(-c3cnn(CC(C)(C)O)c3)n2)c(F)c1
• InChI: InChI=1S/C42H52F4N10O3S/c1-41(2,59)27-56-26-30(23-48-56)38-34(42(44,45)46)24-47-40(51-38)49-36-10-8-32(22-35(36)43)60-52(3)16-17-53-14-12-28(13-15-53)25-54-18-20-55(21-19-54)31-6-4-29(5-7-31)33-9-11-37(57)50-39(33)58/h4-8,10,22-24,26,28,33,59H,9,11-21,25,27H2,1-3H3,(H,47,49,51)(H,50,57,58)
• InChIKey: YXZYPCIPRHHRJC-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 134.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.00
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-[4-[[1-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanyl-methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (CID 177052207) is 3-[4-[4-[[1-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanyl-methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[4-[[1-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanyl-methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is CN(CCN1CCC(CN2CCN(c3ccc(C4CCC(=O)NC4=O)cc3)CC2)CC1)Sc1ccc(Nc2ncc(C(F)(F)F)c(-c3cnn(CC(C)(C)O)c3)n2)c(F)c1.

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

The InChIKey is YXZYPCIPRHHRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52F4N10O3S/c1-41(2,59)27-56-26-30(23-48-56)38-34(42(44,45)46)24-47-40(51-38)49-36-10-8-32(22-35(36)43)60-52(3)16-17-53-14-12-28(13-15-53)25-54-18-20-55(21-19-54)31-6-4-29(5-7-31)33-9-11-37(57)50-39(33)58/h4-8,10,22-24,26,28,33,59H,9,11-21,25,27H2,1-3H3,(H,47,49,51)(H,50,57,58).

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

3-[4-[4-[[1-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanyl-methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 853.00 g/mol, XLogP of 6.01, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[1-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanyl-methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 177052207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).