3-[6-[(3aR,6aS)-2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C47H59F2N11O4 — CID 174281279

About 3-[6-[(3aR,6aS)-2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(3aR,6aS)-2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174281279) has the molecular formula C47H59F2N11O4 and a molecular weight of 880.06 g/mol. Its IUPAC name is 3-[6-[(3aR,6aS)-2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(3aR,6aS)-2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 174281279
• Molecular Formula: C47H59F2N11O4
• Molecular Weight: 880.06 g/mol
• Exact Mass: 879.47
• IUPAC Name: 3-[6-[(3aR,6aS)-2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(NCCN6C[C@@H]7CN(c8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)C[C@@H]7C6)ncn5)CC4)C3)cc2F)CC1
• InChI: InChI=1S/C47H59F2N11O4/c1-46(2)7-12-55(13-8-46)21-31-18-37(49)39(19-36(31)48)59-27-43(62)54-47(28-59)9-14-57(15-10-47)41-20-40(51-29-52-41)50-11-16-56-22-32-24-58(25-33(32)23-56)34-3-4-35-30(17-34)26-60(45(35)64)38-5-6-42(61)53-44(38)63/h3-4,17-20,29,32-33,38H,5-16,21-28H2,1-2H3,(H,54,62)(H,50,51,52)(H,53,61,63)/t32-,33+,38?
• InChIKey: ISFWJJMOFDLQRM-YVLRYLSESA-N
• XLogP: 3.59
• TPSA: 149.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.06
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3aR,6aS)-2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(3aR,6aS)-2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174281279) is 3-[6-[(3aR,6aS)-2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(3aR,6aS)-2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(3aR,6aS)-2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(NCCN6C[C@@H]7CN(c8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)C[C@@H]7C6)ncn5)CC4)C3)cc2F)CC1.

What is the InChIKey of 3-[6-[(3aR,6aS)-2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ISFWJJMOFDLQRM-YVLRYLSESA-N. The full InChI is InChI=1S/C47H59F2N11O4/c1-46(2)7-12-55(13-8-46)21-31-18-37(49)39(19-36(31)48)59-27-43(62)54-47(28-59)9-14-57(15-10-47)41-20-40(51-29-52-41)50-11-16-56-22-32-24-58(25-33(32)23-56)34-3-4-35-30(17-34)26-60(45(35)64)38-5-6-42(61)53-44(38)63/h3-4,17-20,29,32-33,38H,5-16,21-28H2,1-2H3,(H,54,62)(H,50,51,52)(H,53,61,63)/t32-,33+,38?.

What are the key properties of 3-[6-[(3aR,6aS)-2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(3aR,6aS)-2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 880.06 g/mol, XLogP of 3.59, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3aR,6aS)-2-[2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174281279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).