3-[3-[5-[[4-[[4-[[1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2,2-dimethylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile

C56H67F3N12O4 — CID 171641487

About 3-[3-[5-[[4-[[4-[[1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2,2-dimethylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile

3-[3-[5-[[4-[[4-[[1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2,2-dimethylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile (PubChem CID 171641487) has the molecular formula C56H67F3N12O4 and a molecular weight of 1029.23 g/mol. Its IUPAC name is 3-[3-[5-[[4-[[4-[[1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2,2-dimethylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-[5-[[4-[[4-[[1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2,2-dimethylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
• PubChem CID: 171641487
• Molecular Formula: C56H67F3N12O4
• Molecular Weight: 1029.23 g/mol
• Exact Mass: 1028.54
• IUPAC Name: 3-[3-[5-[[4-[[4-[[1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2,2-dimethylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
• SMILES: CC1c2nc(N3CCC(CN4CCN(CC5CCN(Cc6cc7c(c(C(F)(F)F)c6)CN(c6cccc(C8(Cc9nncn9C)CC(C#N)C8)c6)C7=O)C(C)(C)C5)CC4)CC3)ccc2C(=O)N1C1CCC(=O)NC1=O
• InChI: InChI=1S/C56H67F3N12O4/c1-35-50-42(53(75)71(35)46-9-11-49(72)63-51(46)73)8-10-47(62-50)68-15-12-36(13-16-68)30-66-18-20-67(21-19-66)31-37-14-17-69(54(2,3)25-37)32-38-22-43-44(45(23-38)56(57,58)59)33-70(52(43)74)41-7-5-6-40(24-41)55(26-39(27-55)29-60)28-48-64-61-34-65(48)4/h5-8,10,22-24,34-37,39,46H,9,11-21,25-28,30-33H2,1-4H3,(H,63,72,73)
• InChIKey: WIPOZEKUIFPJGP-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 167.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.23
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[[4-[[4-[[1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2,2-dimethylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?

The IUPAC name of 3-[3-[5-[[4-[[4-[[1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2,2-dimethylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile (CID 171641487) is 3-[3-[5-[[4-[[4-[[1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2,2-dimethylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile.

What is the SMILES notation for 3-[3-[5-[[4-[[4-[[1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2,2-dimethylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?

The canonical SMILES for 3-[3-[5-[[4-[[4-[[1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2,2-dimethylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile is CC1c2nc(N3CCC(CN4CCN(CC5CCN(Cc6cc7c(c(C(F)(F)F)c6)CN(c6cccc(C8(Cc9nncn9C)CC(C#N)C8)c6)C7=O)C(C)(C)C5)CC4)CC3)ccc2C(=O)N1C1CCC(=O)NC1=O.

What is the InChIKey of 3-[3-[5-[[4-[[4-[[1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2,2-dimethylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?

The InChIKey is WIPOZEKUIFPJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H67F3N12O4/c1-35-50-42(53(75)71(35)46-9-11-49(72)63-51(46)73)8-10-47(62-50)68-15-12-36(13-16-68)30-66-18-20-67(21-19-66)31-37-14-17-69(54(2,3)25-37)32-38-22-43-44(45(23-38)56(57,58)59)33-70(52(43)74)41-7-5-6-40(24-41)55(26-39(27-55)29-60)28-48-64-61-34-65(48)4/h5-8,10,22-24,34-37,39,46H,9,11-21,25-28,30-33H2,1-4H3,(H,63,72,73).

What are the key properties of 3-[3-[5-[[4-[[4-[[1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2,2-dimethylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?

3-[3-[5-[[4-[[4-[[1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2,2-dimethylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile has a molecular weight of 1029.23 g/mol, XLogP of 6.65, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[[4-[[4-[[1-[6-(2,6-dioxopiperidin-3-yl)-7-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2,2-dimethylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 171641487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).