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

C30H42F2N6O2 — CID 157091711

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

2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide;methane (PubChem CID 157091711) has the molecular formula C30H42F2N6O2 and a molecular weight of 556.70 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;methane.

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;methane
• PubChem CID: 157091711
• Molecular Formula: C30H42F2N6O2
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.33
• 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;methane
• SMILES: C.CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2nn(CC(F)F)c(C)c2cc1C
• InChI: InChI=1S/C29H38F2N6O2.CH4/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);1H4
• InChIKey: AESWAXMWGRKXQH-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 73.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	5.06
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;methane?

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;methane (CID 157091711) is 2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide;methane.

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;methane?

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;methane is C.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;methane?

The InChIKey is AESWAXMWGRKXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N6O2.CH4/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);1H4.

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;methane?

2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide;methane has a molecular weight of 556.70 g/mol, XLogP of 5.06, 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;methane is sourced from PubChem (CID 157091711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).