N-[[2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoyl-methylamino]methyl]-5-[3-[1-(2-fluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium

C49H51FN9O5+ — CID 123630215

About N-[[2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoyl-methylamino]methyl]-5-[3-[1-(2-fluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium

N-[[2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoyl-methylamino]methyl]-5-[3-[1-(2-fluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium (PubChem CID 123630215) has the molecular formula C49H51FN9O5+ and a molecular weight of 865.00 g/mol. Its IUPAC name is N-[[2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoyl-methylamino]methyl]-5-[3-[1-(2-fluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium.

Molecular Properties

• Compound Name: N-[[2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoyl-methylamino]methyl]-5-[3-[1-(2-fluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium
• PubChem CID: 123630215
• Molecular Formula: C49H51FN9O5+
• Molecular Weight: 865.00 g/mol
• Exact Mass: 864.40
• IUPAC Name: N-[[2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoyl-methylamino]methyl]-5-[3-[1-(2-fluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium
• SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NCCF)no2)cc1C#[N+]CN(C)C(=O)C(C)NC1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
• InChI: InChI=1S/C49H51FN9O5/c1-28(2)61-43-19-13-31(23-33(43)25-51)47-55-46(58-63-47)40-12-8-10-38-36(40)16-18-42(38)54-30(5)49(60)59(6)27-52-26-34-24-32(14-20-44(34)62-29(3)4)48-56-45(57-64-48)39-11-7-9-37-35(39)15-17-41(37)53-22-21-50/h7-14,19-20,23-24,28-30,41-42,53-54H,15-18,21-22,27H2,1-6H3/q+1
• InChIKey: JNBXDLRGHZUHLG-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 168.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.00
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[[2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoyl-methylamino]methyl]-5-[3-[1-(2-fluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium?

The IUPAC name of N-[[2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoyl-methylamino]methyl]-5-[3-[1-(2-fluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium (CID 123630215) is N-[[2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoyl-methylamino]methyl]-5-[3-[1-(2-fluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium.

What is the SMILES notation for N-[[2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoyl-methylamino]methyl]-5-[3-[1-(2-fluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium?

The canonical SMILES for N-[[2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoyl-methylamino]methyl]-5-[3-[1-(2-fluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NCCF)no2)cc1C#[N+]CN(C)C(=O)C(C)NC1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21.

What is the InChIKey of N-[[2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoyl-methylamino]methyl]-5-[3-[1-(2-fluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium?

The InChIKey is JNBXDLRGHZUHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51FN9O5/c1-28(2)61-43-19-13-31(23-33(43)25-51)47-55-46(58-63-47)40-12-8-10-38-36(40)16-18-42(38)54-30(5)49(60)59(6)27-52-26-34-24-32(14-20-44(34)62-29(3)4)48-56-45(57-64-48)39-11-7-9-37-35(39)15-17-41(37)53-22-21-50/h7-14,19-20,23-24,28-30,41-42,53-54H,15-18,21-22,27H2,1-6H3/q+1.

What are the key properties of N-[[2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoyl-methylamino]methyl]-5-[3-[1-(2-fluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium?

N-[[2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoyl-methylamino]methyl]-5-[3-[1-(2-fluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium has a molecular weight of 865.00 g/mol, XLogP of 8.88, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]propanoyl-methylamino]methyl]-5-[3-[1-(2-fluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium is sourced from PubChem (CID 123630215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).