3-[6-[4-[2-[1-[5-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C43H49F3N8O3 — CID 165089030

About 3-[6-[4-[2-[1-[5-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[2-[1-[5-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165089030) has the molecular formula C43H49F3N8O3 and a molecular weight of 782.91 g/mol. Its IUPAC name is 3-[6-[4-[2-[1-[5-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[2-[1-[5-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 165089030
• Molecular Formula: C43H49F3N8O3
• Molecular Weight: 782.91 g/mol
• Exact Mass: 782.39
• IUPAC Name: 3-[6-[4-[2-[1-[5-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2cnc(N3CCC(CCN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)N1CC(F)(F)F
• InChI: InChI=1S/C43H49F3N8O3/c1-27-20-35-33-5-3-2-4-29(33)22-36(35)39(54(27)26-43(44,45)46)31-23-47-42(48-24-31)52-14-11-28(12-15-52)10-13-50-16-18-51(19-17-50)32-6-7-34-30(21-32)25-53(41(34)57)37-8-9-38(55)49-40(37)56/h2-7,21,23-24,27-28,37,39H,8-20,22,25-26H2,1H3,(H,49,55,56)/t27-,37?,39-/m1/s1
• InChIKey: WJSKRECVMBACEZ-RKOCKEOASA-N
• XLogP: 5.37
• TPSA: 105.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.91
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[2-[1-[5-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[2-[1-[5-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165089030) is 3-[6-[4-[2-[1-[5-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[2-[1-[5-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[2-[1-[5-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2cnc(N3CCC(CCN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)N1CC(F)(F)F.

What is the InChIKey of 3-[6-[4-[2-[1-[5-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is WJSKRECVMBACEZ-RKOCKEOASA-N. The full InChI is InChI=1S/C43H49F3N8O3/c1-27-20-35-33-5-3-2-4-29(33)22-36(35)39(54(27)26-43(44,45)46)31-23-47-42(48-24-31)52-14-11-28(12-15-52)10-13-50-16-18-51(19-17-50)32-6-7-34-30(21-32)25-53(41(34)57)37-8-9-38(55)49-40(37)56/h2-7,21,23-24,27-28,37,39H,8-20,22,25-26H2,1H3,(H,49,55,56)/t27-,37?,39-/m1/s1.

What are the key properties of 3-[6-[4-[2-[1-[5-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[2-[1-[5-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 782.91 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[2-[1-[5-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165089030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).