3-[5-[(1S,5R,6S)-1-[[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]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C42H41FN10O4 — CID 167288182

About 3-[5-[(1S,5R,6S)-1-[[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]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[(1S,5R,6S)-1-[[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]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 167288182) has the molecular formula C42H41FN10O4 and a molecular weight of 768.85 g/mol. Its IUPAC name is 3-[5-[(1S,5R,6S)-1-[[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]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[(1S,5R,6S)-1-[[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]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 167288182
• Molecular Formula: C42H41FN10O4
• Molecular Weight: 768.85 g/mol
• Exact Mass: 768.33
• IUPAC Name: 3-[5-[(1S,5R,6S)-1-[[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]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3C[C@@H]4[C@@H]5C3[C@@]45CN3CCN(c4ccc(-c5nccc(-c6cc7c([nH]6)C6(CC6)CNC7=O)n5)c(F)c4)CC3)cc21
• InChI: InChI=1S/C42H41FN10O4/c1-49-32-17-23(3-5-30(32)53(40(49)57)31-6-7-33(54)48-39(31)56)52-19-26-34-36(52)42(26,34)21-50-12-14-51(15-13-50)22-2-4-24(27(43)16-22)37-44-11-8-28(47-37)29-18-25-35(46-29)41(9-10-41)20-45-38(25)55/h2-5,8,11,16-18,26,31,34,36,46H,6-7,9-10,12-15,19-21H2,1H3,(H,45,55)(H,48,54,56)/t26-,31?,34-,36?,42+/m1/s1
• InChIKey: NQBJTQRWBKFTTH-ZTOQVHBZSA-N
• XLogP: 2.94
• TPSA: 153.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.85
LogP ≤ 5	2.94
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-[(1S,5R,6S)-1-[[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]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[(1S,5R,6S)-1-[[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]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 167288182) is 3-[5-[(1S,5R,6S)-1-[[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]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[(1S,5R,6S)-1-[[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]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[(1S,5R,6S)-1-[[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]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3C[C@@H]4[C@@H]5C3[C@@]45CN3CCN(c4ccc(-c5nccc(-c6cc7c([nH]6)C6(CC6)CNC7=O)n5)c(F)c4)CC3)cc21.

What is the InChIKey of 3-[5-[(1S,5R,6S)-1-[[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]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is NQBJTQRWBKFTTH-ZTOQVHBZSA-N. The full InChI is InChI=1S/C42H41FN10O4/c1-49-32-17-23(3-5-30(32)53(40(49)57)31-6-7-33(54)48-39(31)56)52-19-26-34-36(52)42(26,34)21-50-12-14-51(15-13-50)22-2-4-24(27(43)16-22)37-44-11-8-28(47-37)29-18-25-35(46-29)41(9-10-41)20-45-38(25)55/h2-5,8,11,16-18,26,31,34,36,46H,6-7,9-10,12-15,19-21H2,1H3,(H,45,55)(H,48,54,56)/t26-,31?,34-,36?,42+/m1/s1.

What are the key properties of 3-[5-[(1S,5R,6S)-1-[[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]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[(1S,5R,6S)-1-[[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]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 768.85 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(1S,5R,6S)-1-[[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]-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167288182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).