2-[[1-(2,2-difluoroethyl)-5-methyl-3a,7a-dihydroindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide

C27H37F2N7O2 — CID 123541722

About 2-[[1-(2,2-difluoroethyl)-5-methyl-3a,7a-dihydroindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide

2-[[1-(2,2-difluoroethyl)-5-methyl-3a,7a-dihydroindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide (PubChem CID 123541722) has the molecular formula C27H37F2N7O2 and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-[[1-(2,2-difluoroethyl)-5-methyl-3a,7a-dihydroindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[1-(2,2-difluoroethyl)-5-methyl-3a,7a-dihydroindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide
• PubChem CID: 123541722
• Molecular Formula: C27H37F2N7O2
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.30
• IUPAC Name: 2-[[1-(2,2-difluoroethyl)-5-methyl-3a,7a-dihydroindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide
• SMILES: CCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)C1=CC2C(C=NN2CC(F)F)C=C1C
• InChI: InChI=1S/C27H37F2N7O2/c1-4-30-9-10-31-26(37)17-34(18-27(38)33(3)35-14-20-7-5-6-8-21(20)15-35)23-12-24-22(11-19(23)2)13-32-36(24)16-25(28)29/h5-8,11-13,22,24-25,30H,4,9-10,14-18H2,1-3H3,(H,31,37)
• InChIKey: NGZXJUOAXRLFKL-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 83.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-5-methyl-3a,7a-dihydroindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide?

The IUPAC name of 2-[[1-(2,2-difluoroethyl)-5-methyl-3a,7a-dihydroindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide (CID 123541722) is 2-[[1-(2,2-difluoroethyl)-5-methyl-3a,7a-dihydroindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide.

What is the SMILES notation for 2-[[1-(2,2-difluoroethyl)-5-methyl-3a,7a-dihydroindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide?

The canonical SMILES for 2-[[1-(2,2-difluoroethyl)-5-methyl-3a,7a-dihydroindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide is CCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)C1=CC2C(C=NN2CC(F)F)C=C1C.

What is the InChIKey of 2-[[1-(2,2-difluoroethyl)-5-methyl-3a,7a-dihydroindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide?

The InChIKey is NGZXJUOAXRLFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N7O2/c1-4-30-9-10-31-26(37)17-34(18-27(38)33(3)35-14-20-7-5-6-8-21(20)15-35)23-12-24-22(11-19(23)2)13-32-36(24)16-25(28)29/h5-8,11-13,22,24-25,30H,4,9-10,14-18H2,1-3H3,(H,31,37).

What are the key properties of 2-[[1-(2,2-difluoroethyl)-5-methyl-3a,7a-dihydroindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide?

2-[[1-(2,2-difluoroethyl)-5-methyl-3a,7a-dihydroindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide has a molecular weight of 529.64 g/mol, XLogP of 1.80, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2,2-difluoroethyl)-5-methyl-3a,7a-dihydroindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide is sourced from PubChem (CID 123541722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).