[4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-(hydroxymethyl)phenyl]methyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-methylpropanoate;ethane

C44H47F2N7O9 — CID 170712466

About [4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-(hydroxymethyl)phenyl]methyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-methylpropanoate;ethane

[4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-(hydroxymethyl)phenyl]methyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-methylpropanoate;ethane (PubChem CID 170712466) has the molecular formula C44H47F2N7O9 and a molecular weight of 855.90 g/mol. Its IUPAC name is [4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-(hydroxymethyl)phenyl]methyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-methylpropanoate;ethane.

Molecular Properties

• Compound Name: [4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-(hydroxymethyl)phenyl]methyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-methylpropanoate;ethane
• PubChem CID: 170712466
• Molecular Formula: C44H47F2N7O9
• Molecular Weight: 855.90 g/mol
• Exact Mass: 855.34
• IUPAC Name: [4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-(hydroxymethyl)phenyl]methyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-methylpropanoate;ethane
• SMILES: CC.CC(C)(Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)OCc1ccc(NC(=O)C2CC(F)(F)CN2C(=O)CNC(=O)c2ccnc3ccccc23)c(CO)c1
• InChI: InChI=1S/C42H41F2N7O9.C2H6/c1-41(2,49-31-9-5-7-27-28(31)19-50(39(27)58)32-12-13-34(53)48-37(32)56)40(59)60-21-23-10-11-29(24(16-23)20-52)47-38(57)33-17-42(43,44)22-51(33)35(54)18-46-36(55)26-14-15-45-30-8-4-3-6-25(26)30;1-2/h3-11,14-16,32-33,49,52H,12-13,17-22H2,1-2H3,(H,46,55)(H,47,57)(H,48,53,56);1-2H3
• InChIKey: NLIABHPWGCGUMB-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 216.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.90
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	5
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 [4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-(hydroxymethyl)phenyl]methyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-methylpropanoate;ethane?

The IUPAC name of [4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-(hydroxymethyl)phenyl]methyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-methylpropanoate;ethane (CID 170712466) is [4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-(hydroxymethyl)phenyl]methyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-methylpropanoate;ethane.

What is the SMILES notation for [4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-(hydroxymethyl)phenyl]methyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-methylpropanoate;ethane?

The canonical SMILES for [4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-(hydroxymethyl)phenyl]methyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-methylpropanoate;ethane is CC.CC(C)(Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)OCc1ccc(NC(=O)C2CC(F)(F)CN2C(=O)CNC(=O)c2ccnc3ccccc23)c(CO)c1.

What is the InChIKey of [4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-(hydroxymethyl)phenyl]methyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-methylpropanoate;ethane?

The InChIKey is NLIABHPWGCGUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F2N7O9.C2H6/c1-41(2,49-31-9-5-7-27-28(31)19-50(39(27)58)32-12-13-34(53)48-37(32)56)40(59)60-21-23-10-11-29(24(16-23)20-52)47-38(57)33-17-42(43,44)22-51(33)35(54)18-46-36(55)26-14-15-45-30-8-4-3-6-25(26)30;1-2/h3-11,14-16,32-33,49,52H,12-13,17-22H2,1-2H3,(H,46,55)(H,47,57)(H,48,53,56);1-2H3.

What are the key properties of [4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-(hydroxymethyl)phenyl]methyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-methylpropanoate;ethane?

[4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-(hydroxymethyl)phenyl]methyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-methylpropanoate;ethane has a molecular weight of 855.90 g/mol, XLogP of 4.05, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-(hydroxymethyl)phenyl]methyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-methylpropanoate;ethane is sourced from PubChem (CID 170712466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).