(3S)-3-[(3R)-3',3'-difluoro-1'-[[3-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

C32H31F2N5O5 — CID 169201182

About (3S)-3-[(3R)-3',3'-difluoro-1'-[[3-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

(3S)-3-[(3R)-3',3'-difluoro-1'-[[3-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (PubChem CID 169201182) has the molecular formula C32H31F2N5O5 and a molecular weight of 603.63 g/mol. Its IUPAC name is (3S)-3-[(3R)-3',3'-difluoro-1'-[[3-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[(3R)-3',3'-difluoro-1'-[[3-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• PubChem CID: 169201182
• Molecular Formula: C32H31F2N5O5
• Molecular Weight: 603.63 g/mol
• Exact Mass: 603.23
• IUPAC Name: (3S)-3-[(3R)-3',3'-difluoro-1'-[[3-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• SMILES: O=C1CC[C@H](N2Cc3c(ccc4c3OC[C@@]43CCN(Cc4cccc(-c5cnn(C6COC6)c5)c4)CC3(F)F)C2=O)C(=O)N1
• InChI: InChI=1S/C32H31F2N5O5/c33-32(34)17-37(12-19-2-1-3-20(10-19)21-11-35-39(13-21)22-15-43-16-22)9-8-31(32)18-44-28-24-14-38(26-6-7-27(40)36-29(26)41)30(42)23(24)4-5-25(28)31/h1-5,10-11,13,22,26H,6-9,12,14-18H2,(H,36,40,41)/t26-,31-/m0/s1
• InChIKey: RHDIVMCHRCZEIJ-HVNZXBJASA-N
• XLogP: 3.05
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.63
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3R)-3',3'-difluoro-1'-[[3-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[(3R)-3',3'-difluoro-1'-[[3-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (CID 169201182) is (3S)-3-[(3R)-3',3'-difluoro-1'-[[3-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[(3R)-3',3'-difluoro-1'-[[3-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[(3R)-3',3'-difluoro-1'-[[3-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3c(ccc4c3OC[C@@]43CCN(Cc4cccc(-c5cnn(C6COC6)c5)c4)CC3(F)F)C2=O)C(=O)N1.

What is the InChIKey of (3S)-3-[(3R)-3',3'-difluoro-1'-[[3-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The InChIKey is RHDIVMCHRCZEIJ-HVNZXBJASA-N. The full InChI is InChI=1S/C32H31F2N5O5/c33-32(34)17-37(12-19-2-1-3-20(10-19)21-11-35-39(13-21)22-15-43-16-22)9-8-31(32)18-44-28-24-14-38(26-6-7-27(40)36-29(26)41)30(42)23(24)4-5-25(28)31/h1-5,10-11,13,22,26H,6-9,12,14-18H2,(H,36,40,41)/t26-,31-/m0/s1.

What are the key properties of (3S)-3-[(3R)-3',3'-difluoro-1'-[[3-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

(3S)-3-[(3R)-3',3'-difluoro-1'-[[3-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione has a molecular weight of 603.63 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(3R)-3',3'-difluoro-1'-[[3-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 169201182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).