3-[5-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C43H45FN10O4 — CID 166461770

About 3-[5-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166461770) has the molecular formula C43H45FN10O4 and a molecular weight of 784.90 g/mol. Its IUPAC name is 3-[5-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 166461770
• Molecular Formula: C43H45FN10O4
• Molecular Weight: 784.90 g/mol
• Exact Mass: 784.36
• IUPAC Name: 3-[5-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CC4(CC(CN5CCN(c6ccc(-c7nccc(-c8cc9c([nH]8)C8(CC8)CNC9=O)n7)c(F)c6)CC5)C4)C3)cc21
• InChI: InChI=1S/C43H45FN10O4/c1-50-35-17-27(3-5-33(35)54(41(50)58)34-6-7-36(55)49-40(34)57)53-23-42(24-53)19-25(20-42)21-51-12-14-52(15-13-51)26-2-4-28(30(44)16-26)38-45-11-8-31(48-38)32-18-29-37(47-32)43(9-10-43)22-46-39(29)56/h2-5,8,11,16-18,25,34,47H,6-7,9-10,12-15,19-24H2,1H3,(H,46,56)(H,49,55,57)
• InChIKey: XGZFIXYUJJMFCQ-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 153.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.90
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166461770) is 3-[5-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CC4(CC(CN5CCN(c6ccc(-c7nccc(-c8cc9c([nH]8)C8(CC8)CNC9=O)n7)c(F)c6)CC5)C4)C3)cc21.

What is the InChIKey of 3-[5-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is XGZFIXYUJJMFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45FN10O4/c1-50-35-17-27(3-5-33(35)54(41(50)58)34-6-7-36(55)49-40(34)57)53-23-42(24-53)19-25(20-42)21-51-12-14-52(15-13-51)26-2-4-28(30(44)16-26)38-45-11-8-31(48-38)32-18-29-37(47-32)43(9-10-43)22-46-39(29)56/h2-5,8,11,16-18,25,34,47H,6-7,9-10,12-15,19-24H2,1H3,(H,46,56)(H,49,55,57).

What are the key properties of 3-[5-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 784.90 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[6-[[4-[3-fluoro-4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166461770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).