2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide

C29H38F2N6O2 — CID 58135118

About 2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide

2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide (PubChem CID 58135118) has the molecular formula C29H38F2N6O2 and a molecular weight of 540.66 g/mol. Its IUPAC name is 2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide.

Molecular Properties

• Compound Name: 2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide
• PubChem CID: 58135118
• Molecular Formula: C29H38F2N6O2
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.30
• IUPAC Name: 2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide
• SMILES: CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2nn(CC(F)F)c(C)c2cc1C
• InChI: InChI=1S/C29H38F2N6O2/c1-5-6-9-12-32-28(38)18-35(19-29(39)34(4)36-15-22-10-7-8-11-23(22)16-36)26-14-25-24(13-20(26)2)21(3)37(33-25)17-27(30)31/h7-8,10-11,13-14,27H,5-6,9,12,15-19H2,1-4H3,(H,32,38)
• InChIKey: HVTCLMQSDXCRNL-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 73.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	4.42
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-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide?

The IUPAC name of 2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide (CID 58135118) is 2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide.

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

The canonical SMILES for 2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide is CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2nn(CC(F)F)c(C)c2cc1C.

What is the InChIKey of 2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide?

The InChIKey is HVTCLMQSDXCRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N6O2/c1-5-6-9-12-32-28(38)18-35(19-29(39)34(4)36-15-22-10-7-8-11-23(22)16-36)26-14-25-24(13-20(26)2)21(3)37(33-25)17-27(30)31/h7-8,10-11,13-14,27H,5-6,9,12,15-19H2,1-4H3,(H,32,38).

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

2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide has a molecular weight of 540.66 g/mol, XLogP of 4.42, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide is sourced from PubChem (CID 58135118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).