4-[1-[[1-[[3-[[7-[1-(4-formylphenyl)ethylcarbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid

C40H36F6N8O5 — CID 145296814

About 4-[1-[[1-[[3-[[7-[1-(4-formylphenyl)ethylcarbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid

4-[1-[[1-[[3-[[7-[1-(4-formylphenyl)ethylcarbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 145296814) has the molecular formula C40H36F6N8O5 and a molecular weight of 822.77 g/mol. Its IUPAC name is 4-[1-[[1-[[3-[[7-[1-(4-formylphenyl)ethylcarbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[[1-[[3-[[7-[1-(4-formylphenyl)ethylcarbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 145296814
• Molecular Formula: C40H36F6N8O5
• Molecular Weight: 822.77 g/mol
• Exact Mass: 822.27
• IUPAC Name: 4-[1-[[1-[[3-[[7-[1-(4-formylphenyl)ethylcarbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
• SMILES: CC(NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(CN3CCn4nc(C(F)(F)F)c(C(=O)NC(C)c5ccc(C(=O)O)cc5)c43)c1)CC2)c1ccc(C=O)cc1
• InChI: InChI=1S/C40H36F6N8O5/c1-22(27-8-6-24(21-55)7-9-27)47-34(56)30-32(39(41,42)43)49-53-16-14-51(36(30)53)19-25-4-3-5-26(18-25)20-52-15-17-54-37(52)31(33(50-54)40(44,45)46)35(57)48-23(2)28-10-12-29(13-11-28)38(58)59/h3-13,18,21-23H,14-17,19-20H2,1-2H3,(H,47,56)(H,48,57)(H,58,59)
• InChIKey: FRCLNOSFXWUXIH-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 154.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.77
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-[[3-[[7-[1-(4-formylphenyl)ethylcarbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[1-[[1-[[3-[[7-[1-(4-formylphenyl)ethylcarbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 145296814) is 4-[1-[[1-[[3-[[7-[1-(4-formylphenyl)ethylcarbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[1-[[1-[[3-[[7-[1-(4-formylphenyl)ethylcarbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[1-[[1-[[3-[[7-[1-(4-formylphenyl)ethylcarbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is CC(NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(CN3CCn4nc(C(F)(F)F)c(C(=O)NC(C)c5ccc(C(=O)O)cc5)c43)c1)CC2)c1ccc(C=O)cc1.

What is the InChIKey of 4-[1-[[1-[[3-[[7-[1-(4-formylphenyl)ethylcarbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is FRCLNOSFXWUXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F6N8O5/c1-22(27-8-6-24(21-55)7-9-27)47-34(56)30-32(39(41,42)43)49-53-16-14-51(36(30)53)19-25-4-3-5-26(18-25)20-52-15-17-54-37(52)31(33(50-54)40(44,45)46)35(57)48-23(2)28-10-12-29(13-11-28)38(58)59/h3-13,18,21-23H,14-17,19-20H2,1-2H3,(H,47,56)(H,48,57)(H,58,59).

What are the key properties of 4-[1-[[1-[[3-[[7-[1-(4-formylphenyl)ethylcarbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?

4-[1-[[1-[[3-[[7-[1-(4-formylphenyl)ethylcarbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 822.77 g/mol, XLogP of 6.65, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[1-[[3-[[7-[1-(4-formylphenyl)ethylcarbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 145296814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).