2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide

C28H36F2N6O3 — CID 88862215

About 2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide

2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide (PubChem CID 88862215) has the molecular formula C28H36F2N6O3 and a molecular weight of 542.63 g/mol. Its IUPAC name is 2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide
• PubChem CID: 88862215
• Molecular Formula: C28H36F2N6O3
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.28
• IUPAC Name: 2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide
• SMILES: CCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2c(cc1C)CN(CC(F)F)C2=O
• InChI: InChI=1S/C28H36F2N6O3/c1-4-31-9-10-32-26(37)17-34(18-27(38)33(3)36-14-20-7-5-6-8-21(20)15-36)24-12-23-22(11-19(24)2)13-35(28(23)39)16-25(29)30/h5-8,11-12,25,31H,4,9-10,13-18H2,1-3H3,(H,32,37)
• InChIKey: HJJHMPWJAGBGOW-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 88.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide?

The IUPAC name of 2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide (CID 88862215) is 2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide.

What is the SMILES notation for 2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide?

The canonical SMILES for 2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide is CCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2c(cc1C)CN(CC(F)F)C2=O.

What is the InChIKey of 2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide?

The InChIKey is HJJHMPWJAGBGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N6O3/c1-4-31-9-10-32-26(37)17-34(18-27(38)33(3)36-14-20-7-5-6-8-21(20)15-36)24-12-23-22(11-19(24)2)13-35(28(23)39)16-25(29)30/h5-8,11-12,25,31H,4,9-10,13-18H2,1-3H3,(H,32,37).

What are the key properties of 2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide?

2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide has a molecular weight of 542.63 g/mol, XLogP of 2.14, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide is sourced from PubChem (CID 88862215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).