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

C31H44F2N6O2 — CID 157422237

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

2-[[2-(2,2-difluoroethyl)-3-ethyl-5-methylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide;methane (PubChem CID 157422237) has the molecular formula C31H44F2N6O2 and a molecular weight of 570.73 g/mol. Its IUPAC name is 2-[[2-(2,2-difluoroethyl)-3-ethyl-5-methylindazol-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-ethyl-5-methylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide;methane
• PubChem CID: 157422237
• Molecular Formula: C31H44F2N6O2
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.35
• IUPAC Name: 2-[[2-(2,2-difluoroethyl)-3-ethyl-5-methylindazol-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(CC)c2cc1C
• InChI: InChI=1S/C30H40F2N6O2.CH4/c1-5-7-10-13-33-29(39)19-36(20-30(40)35(4)37-16-22-11-8-9-12-23(22)17-37)27-15-25-24(14-21(27)3)26(6-2)38(34-25)18-28(31)32;/h8-9,11-12,14-15,28H,5-7,10,13,16-20H2,1-4H3,(H,33,39);1H4
• InChIKey: BPNVNERNSQRBGP-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 73.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	5.31
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-ethyl-5-methylindazol-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-ethyl-5-methylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide;methane (CID 157422237) is 2-[[2-(2,2-difluoroethyl)-3-ethyl-5-methylindazol-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-ethyl-5-methylindazol-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-ethyl-5-methylindazol-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(CC)c2cc1C.

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

The InChIKey is BPNVNERNSQRBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N6O2.CH4/c1-5-7-10-13-33-29(39)19-36(20-30(40)35(4)37-16-22-11-8-9-12-23(22)17-37)27-15-25-24(14-21(27)3)26(6-2)38(34-25)18-28(31)32;/h8-9,11-12,14-15,28H,5-7,10,13,16-20H2,1-4H3,(H,33,39);1H4.

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

2-[[2-(2,2-difluoroethyl)-3-ethyl-5-methylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide;methane has a molecular weight of 570.73 g/mol, XLogP of 5.31, 13 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-ethyl-5-methylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide;methane is sourced from PubChem (CID 157422237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).