3-[7-fluoro-6-[4-[[2-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C48H51F4N9O5 — CID 171641805

About 3-[7-fluoro-6-[4-[[2-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-fluoro-6-[4-[[2-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171641805) has the molecular formula C48H51F4N9O5 and a molecular weight of 909.99 g/mol. Its IUPAC name is 3-[7-fluoro-6-[4-[[2-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-fluoro-6-[4-[[2-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171641805
• Molecular Formula: C48H51F4N9O5
• Molecular Weight: 909.99 g/mol
• Exact Mass: 909.39
• IUPAC Name: 3-[7-fluoro-6-[4-[[2-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(N5CC6(CCN(CC7CCN(c8ccc9c(c8F)CN(C8CCC(=O)NC8=O)C9=O)CC7)CC6)C5)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C48H51F4N9O5/c1-56-28-53-55-40(56)20-47(26-66-27-47)30-3-2-4-31(17-30)60-22-35-34(45(60)65)18-32(19-37(35)48(50,51)52)59-24-46(25-59)11-15-57(16-12-46)21-29-9-13-58(14-10-29)38-6-5-33-36(42(38)49)23-61(44(33)64)39-7-8-41(62)54-43(39)63/h2-6,17-19,28-29,39H,7-16,20-27H2,1H3,(H,54,62,63)
• InChIKey: PQPFFPLFTCAUKW-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 136.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.99
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
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-[7-fluoro-6-[4-[[2-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-fluoro-6-[4-[[2-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171641805) is 3-[7-fluoro-6-[4-[[2-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-fluoro-6-[4-[[2-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-fluoro-6-[4-[[2-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(N5CC6(CCN(CC7CCN(c8ccc9c(c8F)CN(C8CCC(=O)NC8=O)C9=O)CC7)CC6)C5)cc4C(F)(F)F)C3=O)c2)COC1.

What is the InChIKey of 3-[7-fluoro-6-[4-[[2-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is PQPFFPLFTCAUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51F4N9O5/c1-56-28-53-55-40(56)20-47(26-66-27-47)30-3-2-4-31(17-30)60-22-35-34(45(60)65)18-32(19-37(35)48(50,51)52)59-24-46(25-59)11-15-57(16-12-46)21-29-9-13-58(14-10-29)38-6-5-33-36(42(38)49)23-61(44(33)64)39-7-8-41(62)54-43(39)63/h2-6,17-19,28-29,39H,7-16,20-27H2,1H3,(H,54,62,63).

What are the key properties of 3-[7-fluoro-6-[4-[[2-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-fluoro-6-[4-[[2-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 909.99 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-fluoro-6-[4-[[2-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171641805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).