3-[3',3'-difluoro-1'-[[3-(5-methyl-1H-pyrazol-4-yl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

C30H29F2N5O4 — CID 170169178

About 3-[3',3'-difluoro-1'-[[3-(5-methyl-1H-pyrazol-4-yl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

3-[3',3'-difluoro-1'-[[3-(5-methyl-1H-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 170169178) has the molecular formula C30H29F2N5O4 and a molecular weight of 561.59 g/mol. Its IUPAC name is 3-[3',3'-difluoro-1'-[[3-(5-methyl-1H-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: 3-[3',3'-difluoro-1'-[[3-(5-methyl-1H-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: 170169178
• Molecular Formula: C30H29F2N5O4
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.22
• IUPAC Name: 3-[3',3'-difluoro-1'-[[3-(5-methyl-1H-pyrazol-4-yl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• SMILES: Cc1[nH]ncc1-c1cccc(CN2CCC3(COc4c3ccc3c4CN(C4CCC(=O)NC4=O)C3=O)C(F)(F)C2)c1
• InChI: InChI=1S/C30H29F2N5O4/c1-17-21(12-33-35-17)19-4-2-3-18(11-19)13-36-10-9-29(30(31,32)15-36)16-41-26-22-14-37(24-7-8-25(38)34-27(24)39)28(40)20(22)5-6-23(26)29/h2-6,11-12,24H,7-10,13-16H2,1H3,(H,33,35)(H,34,38,39)
• InChIKey: AVQLUWNVKJMKMB-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 107.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3',3'-difluoro-1'-[[3-(5-methyl-1H-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 3-[3',3'-difluoro-1'-[[3-(5-methyl-1H-pyrazol-4-yl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (CID 170169178) is 3-[3',3'-difluoro-1'-[[3-(5-methyl-1H-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 3-[3',3'-difluoro-1'-[[3-(5-methyl-1H-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 3-[3',3'-difluoro-1'-[[3-(5-methyl-1H-pyrazol-4-yl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is Cc1[nH]ncc1-c1cccc(CN2CCC3(COc4c3ccc3c4CN(C4CCC(=O)NC4=O)C3=O)C(F)(F)C2)c1.

What is the InChIKey of 3-[3',3'-difluoro-1'-[[3-(5-methyl-1H-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 AVQLUWNVKJMKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5O4/c1-17-21(12-33-35-17)19-4-2-3-18(11-19)13-36-10-9-29(30(31,32)15-36)16-41-26-22-14-37(24-7-8-25(38)34-27(24)39)28(40)20(22)5-6-23(26)29/h2-6,11-12,24H,7-10,13-16H2,1H3,(H,33,35)(H,34,38,39).

What are the key properties of 3-[3',3'-difluoro-1'-[[3-(5-methyl-1H-pyrazol-4-yl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

3-[3',3'-difluoro-1'-[[3-(5-methyl-1H-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 561.59 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3',3'-difluoro-1'-[[3-(5-methyl-1H-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 170169178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).