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

C28H36F2N6O2 — CID 58135075

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

2-[[1-(2,2-difluoroethyl)-6-methylindazol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide (PubChem CID 58135075) has the molecular formula C28H36F2N6O2 and a molecular weight of 526.63 g/mol. Its IUPAC name is 2-[[1-(2,2-difluoroethyl)-6-methylindazol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide.

Molecular Properties

• Compound Name: 2-[[1-(2,2-difluoroethyl)-6-methylindazol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide
• PubChem CID: 58135075
• Molecular Formula: C28H36F2N6O2
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.29
• IUPAC Name: 2-[[1-(2,2-difluoroethyl)-6-methylindazol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide
• SMILES: CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2cnn(CC(F)F)c2cc1C
• InChI: InChI=1S/C28H36F2N6O2/c1-4-5-8-11-31-27(37)18-34(19-28(38)33(3)35-15-21-9-6-7-10-22(21)16-35)24-13-23-14-32-36(17-26(29)30)25(23)12-20(24)2/h6-7,9-10,12-14,26H,4-5,8,11,15-19H2,1-3H3,(H,31,37)
• InChIKey: IWOGWACSTGBKKQ-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 73.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	4.11
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-[[1-(2,2-difluoroethyl)-6-methylindazol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide?

The IUPAC name of 2-[[1-(2,2-difluoroethyl)-6-methylindazol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide (CID 58135075) is 2-[[1-(2,2-difluoroethyl)-6-methylindazol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide.

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

The canonical SMILES for 2-[[1-(2,2-difluoroethyl)-6-methylindazol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide is CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2cnn(CC(F)F)c2cc1C.

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

The InChIKey is IWOGWACSTGBKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N6O2/c1-4-5-8-11-31-27(37)18-34(19-28(38)33(3)35-15-21-9-6-7-10-22(21)16-35)24-13-23-14-32-36(17-26(29)30)25(23)12-20(24)2/h6-7,9-10,12-14,26H,4-5,8,11,15-19H2,1-3H3,(H,31,37).

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

2-[[1-(2,2-difluoroethyl)-6-methylindazol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide has a molecular weight of 526.63 g/mol, XLogP of 4.11, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2,2-difluoroethyl)-6-methylindazol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide is sourced from PubChem (CID 58135075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).