3-[6-[4-[[1-[2-[(3R)-1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-3-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C52H62F3N11O6 — CID 171511196

About 3-[6-[4-[[1-[2-[(3R)-1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-3-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[1-[2-[(3R)-1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-3-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171511196) has the molecular formula C52H62F3N11O6 and a molecular weight of 994.13 g/mol. Its IUPAC name is 3-[6-[4-[[1-[2-[(3R)-1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-3-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[1-[2-[(3R)-1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-3-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171511196
• Molecular Formula: C52H62F3N11O6
• Molecular Weight: 994.13 g/mol
• Exact Mass: 993.48
• IUPAC Name: 3-[6-[4-[[1-[2-[(3R)-1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-3-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1cnnc1CC1(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC[C@@H](OCCN6CCC(CN7CCN(c8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)CC7)CC6)C5)cn4c3=O)c2)COC1
• InChI: InChI=1S/C52H62F3N11O6/c1-59-34-56-58-46(59)25-51(32-71-33-51)38-4-2-5-40(24-38)64-31-45-43(52(53,54)55)22-36(28-66(45)50(64)70)27-62-13-3-6-41(30-62)72-21-20-60-14-11-35(12-15-60)26-61-16-18-63(19-17-61)39-7-8-42-37(23-39)29-65(49(42)69)44-9-10-47(67)57-48(44)68/h2,4-5,7-8,22-24,28,31,34-35,41,44H,3,6,9-21,25-27,29-30,32-33H2,1H3,(H,57,67,68)/t41-,44?/m1/s1
• InChIKey: ZQSVBGDFPQPBMV-SQIYJURUSA-N
• XLogP: 4.02
• TPSA: 155.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.13
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[1-[2-[(3R)-1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-3-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[1-[2-[(3R)-1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-3-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171511196) is 3-[6-[4-[[1-[2-[(3R)-1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-3-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[1-[2-[(3R)-1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-3-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[1-[2-[(3R)-1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-3-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1cnnc1CC1(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC[C@@H](OCCN6CCC(CN7CCN(c8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)CC7)CC6)C5)cn4c3=O)c2)COC1.

What is the InChIKey of 3-[6-[4-[[1-[2-[(3R)-1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-3-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZQSVBGDFPQPBMV-SQIYJURUSA-N. The full InChI is InChI=1S/C52H62F3N11O6/c1-59-34-56-58-46(59)25-51(32-71-33-51)38-4-2-5-40(24-38)64-31-45-43(52(53,54)55)22-36(28-66(45)50(64)70)27-62-13-3-6-41(30-62)72-21-20-60-14-11-35(12-15-60)26-61-16-18-63(19-17-61)39-7-8-42-37(23-39)29-65(49(42)69)44-9-10-47(67)57-48(44)68/h2,4-5,7-8,22-24,28,31,34-35,41,44H,3,6,9-21,25-27,29-30,32-33H2,1H3,(H,57,67,68)/t41-,44?/m1/s1.

What are the key properties of 3-[6-[4-[[1-[2-[(3R)-1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-3-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[[1-[2-[(3R)-1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-3-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 994.13 g/mol, XLogP of 4.02, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[1-[2-[(3R)-1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-3-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171511196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).