5-[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid

C29H33F3N6O2 — CID 10008584

About 5-[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid

5-[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid (PubChem CID 10008584) has the molecular formula C29H33F3N6O2 and a molecular weight of 554.62 g/mol. Its IUPAC name is 5-[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid
• PubChem CID: 10008584
• Molecular Formula: C29H33F3N6O2
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.26
• IUPAC Name: 5-[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid
• SMILES: CCN(CCCCC(=O)O)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ncn(C)n1)CCC2
• InChI: InChI=1S/C29H33F3N6O2/c1-3-37(10-5-4-9-27(39)40)26-15-23-8-6-7-22(23)14-24(26)18-38(28-34-19-36(2)35-28)17-21-11-20(16-33)12-25(13-21)29(30,31)32/h11-15,19H,3-10,17-18H2,1-2H3,(H,39,40)
• InChIKey: BZLBVWFJZNQRCQ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 98.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
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 5-[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid?

The IUPAC name of 5-[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid (CID 10008584) is 5-[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid.

What is the SMILES notation for 5-[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid?

The canonical SMILES for 5-[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid is CCN(CCCCC(=O)O)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ncn(C)n1)CCC2.

What is the InChIKey of 5-[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid?

The InChIKey is BZLBVWFJZNQRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O2/c1-3-37(10-5-4-9-27(39)40)26-15-23-8-6-7-22(23)14-24(26)18-38(28-34-19-36(2)35-28)17-21-11-20(16-33)12-25(13-21)29(30,31)32/h11-15,19H,3-10,17-18H2,1-2H3,(H,39,40).

What are the key properties of 5-[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid?

5-[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid has a molecular weight of 554.62 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid is sourced from PubChem (CID 10008584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).