5-[3-[5-[[4-[5-[3-cyano-5-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile

C41H33F2N7O4 — CID 123777822

About 5-[3-[5-[[4-[5-[3-cyano-5-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile

5-[3-[5-[[4-[5-[3-cyano-5-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile (PubChem CID 123777822) has the molecular formula C41H33F2N7O4 and a molecular weight of 725.76 g/mol. Its IUPAC name is 5-[3-[5-[[4-[5-[3-cyano-5-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile.

Molecular Properties

• Compound Name: 5-[3-[5-[[4-[5-[3-cyano-5-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile
• PubChem CID: 123777822
• Molecular Formula: C41H33F2N7O4
• Molecular Weight: 725.76 g/mol
• Exact Mass: 725.26
• IUPAC Name: 5-[3-[5-[[4-[5-[3-cyano-5-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile
• SMILES: CCOc1ccc(-c2nc(-c3c(NC4CCc5c(-c6noc(-c7cc(C#N)cc(OC(C)(F)F)c7)n6)cccc54)ccc4c3CCC4C)no2)cc1C#N
• InChI: InChI=1S/C41H33F2N7O4/c1-4-51-35-15-9-24(18-26(35)21-45)39-48-38(50-53-39)36-31-10-8-22(2)28(31)11-14-34(36)46-33-13-12-29-30(33)6-5-7-32(29)37-47-40(54-49-37)25-16-23(20-44)17-27(19-25)52-41(3,42)43/h5-7,9,11,14-19,22,33,46H,4,8,10,12-13H2,1-3H3
• InChIKey: RLKKOANRQBJRSL-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 155.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.76
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-[[4-[5-[3-cyano-5-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile?

The IUPAC name of 5-[3-[5-[[4-[5-[3-cyano-5-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile (CID 123777822) is 5-[3-[5-[[4-[5-[3-cyano-5-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile.

What is the SMILES notation for 5-[3-[5-[[4-[5-[3-cyano-5-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile?

The canonical SMILES for 5-[3-[5-[[4-[5-[3-cyano-5-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile is CCOc1ccc(-c2nc(-c3c(NC4CCc5c(-c6noc(-c7cc(C#N)cc(OC(C)(F)F)c7)n6)cccc54)ccc4c3CCC4C)no2)cc1C#N.

What is the InChIKey of 5-[3-[5-[[4-[5-[3-cyano-5-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile?

The InChIKey is RLKKOANRQBJRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33F2N7O4/c1-4-51-35-15-9-24(18-26(35)21-45)39-48-38(50-53-39)36-31-10-8-22(2)28(31)11-14-34(36)46-33-13-12-29-30(33)6-5-7-32(29)37-47-40(54-49-37)25-16-23(20-44)17-27(19-25)52-41(3,42)43/h5-7,9,11,14-19,22,33,46H,4,8,10,12-13H2,1-3H3.

What are the key properties of 5-[3-[5-[[4-[5-[3-cyano-5-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile?

5-[3-[5-[[4-[5-[3-cyano-5-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile has a molecular weight of 725.76 g/mol, XLogP of 9.40, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[5-[[4-[5-[3-cyano-5-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile is sourced from PubChem (CID 123777822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).