2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2,3,5-trimethylindazol-6-yl)amino]-N-pentylacetamide

C28H37FN6O2 — CID 58135171

About 2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2,3,5-trimethylindazol-6-yl)amino]-N-pentylacetamide

2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2,3,5-trimethylindazol-6-yl)amino]-N-pentylacetamide (PubChem CID 58135171) has the molecular formula C28H37FN6O2 and a molecular weight of 508.64 g/mol. Its IUPAC name is 2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2,3,5-trimethylindazol-6-yl)amino]-N-pentylacetamide.

Molecular Properties

• Compound Name: 2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2,3,5-trimethylindazol-6-yl)amino]-N-pentylacetamide
• PubChem CID: 58135171
• Molecular Formula: C28H37FN6O2
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.30
• IUPAC Name: 2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2,3,5-trimethylindazol-6-yl)amino]-N-pentylacetamide
• SMILES: CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc2nn(C)c(C)c2cc1C
• InChI: InChI=1S/C28H37FN6O2/c1-6-7-8-11-30-27(36)17-34(26-14-25-24(12-19(26)2)20(3)32(4)31-25)18-28(37)33(5)35-15-21-9-10-23(29)13-22(21)16-35/h9-10,12-14H,6-8,11,15-18H2,1-5H3,(H,30,36)
• InChIKey: GAOUSABWHCYHEQ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 73.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2,3,5-trimethylindazol-6-yl)amino]-N-pentylacetamide?

The IUPAC name of 2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2,3,5-trimethylindazol-6-yl)amino]-N-pentylacetamide (CID 58135171) is 2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2,3,5-trimethylindazol-6-yl)amino]-N-pentylacetamide.

What is the SMILES notation for 2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2,3,5-trimethylindazol-6-yl)amino]-N-pentylacetamide?

The canonical SMILES for 2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2,3,5-trimethylindazol-6-yl)amino]-N-pentylacetamide is CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc2nn(C)c(C)c2cc1C.

What is the InChIKey of 2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2,3,5-trimethylindazol-6-yl)amino]-N-pentylacetamide?

The InChIKey is GAOUSABWHCYHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN6O2/c1-6-7-8-11-30-27(36)17-34(26-14-25-24(12-19(26)2)20(3)32(4)31-25)18-28(37)33(5)35-15-21-9-10-23(29)13-22(21)16-35/h9-10,12-14H,6-8,11,15-18H2,1-5H3,(H,30,36).

What are the key properties of 2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2,3,5-trimethylindazol-6-yl)amino]-N-pentylacetamide?

2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2,3,5-trimethylindazol-6-yl)amino]-N-pentylacetamide has a molecular weight of 508.64 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2,3,5-trimethylindazol-6-yl)amino]-N-pentylacetamide is sourced from PubChem (CID 58135171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).