ethane;3-[1'-[[7-[6-[3-fluoro-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

C47H54F4N8O4 — CID 169202798

About ethane;3-[1'-[[7-[6-[3-fluoro-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

ethane;3-[1'-[[7-[6-[3-fluoro-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (PubChem CID 169202798) has the molecular formula C47H54F4N8O4 and a molecular weight of 870.99 g/mol. Its IUPAC name is ethane;3-[1'-[[7-[6-[3-fluoro-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: ethane;3-[1'-[[7-[6-[3-fluoro-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• PubChem CID: 169202798
• Molecular Formula: C47H54F4N8O4
• Molecular Weight: 870.99 g/mol
• Exact Mass: 870.42
• IUPAC Name: ethane;3-[1'-[[7-[6-[3-fluoro-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• SMILES: CC.O=C1CCC(N2Cc3c(ccc4c3OCC43CCN(CC4CC5(CCN(c6ccc(C7c8ccc9c(cnn9F)c8CCN7CC(F)(F)F)nc6)CC5)C4)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C45H48F4N8O4.C2H6/c46-45(47,48)25-55-14-9-29-30(3-6-36-32(29)22-51-57(36)49)39(55)35-5-1-28(21-50-35)54-17-10-43(11-18-54)19-27(20-43)23-53-15-12-44(13-16-53)26-61-40-33-24-56(37-7-8-38(58)52-41(37)59)42(60)31(33)2-4-34(40)44;1-2/h1-6,21-22,27,37,39H,7-20,23-26H2,(H,52,58,59);1-2H3
• InChIKey: IURKARLCJWFBHW-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 116.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.99
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;3-[1'-[[7-[6-[3-fluoro-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The IUPAC name of ethane;3-[1'-[[7-[6-[3-fluoro-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (CID 169202798) is ethane;3-[1'-[[7-[6-[3-fluoro-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]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 ethane;3-[1'-[[7-[6-[3-fluoro-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The canonical SMILES for ethane;3-[1'-[[7-[6-[3-fluoro-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is CC.O=C1CCC(N2Cc3c(ccc4c3OCC43CCN(CC4CC5(CCN(c6ccc(C7c8ccc9c(cnn9F)c8CCN7CC(F)(F)F)nc6)CC5)C4)CC3)C2=O)C(=O)N1.

What is the InChIKey of ethane;3-[1'-[[7-[6-[3-fluoro-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The InChIKey is IURKARLCJWFBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F4N8O4.C2H6/c46-45(47,48)25-55-14-9-29-30(3-6-36-32(29)22-51-57(36)49)39(55)35-5-1-28(21-50-35)54-17-10-43(11-18-54)19-27(20-43)23-53-15-12-44(13-16-53)26-61-40-33-24-56(37-7-8-38(58)52-41(37)59)42(60)31(33)2-4-34(40)44;1-2/h1-6,21-22,27,37,39H,7-20,23-26H2,(H,52,58,59);1-2H3.

What are the key properties of ethane;3-[1'-[[7-[6-[3-fluoro-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

ethane;3-[1'-[[7-[6-[3-fluoro-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione has a molecular weight of 870.99 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[1'-[[7-[6-[3-fluoro-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 169202798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).