4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid

C24H20F6N4O4 — CID 129030872

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

4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129030872) has the molecular formula C24H20F6N4O4 and a molecular weight of 542.44 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 129030872
• Molecular Formula: C24H20F6N4O4
• Molecular Weight: 542.44 g/mol
• Exact Mass: 542.14
• IUPAC Name: 4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(OC(F)(F)F)c1)CC2)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C24H20F6N4O4/c1-13(15-5-7-16(8-6-15)22(36)37)31-20(35)18-19(23(25,26)27)32-34-10-9-33(21(18)34)12-14-3-2-4-17(11-14)38-24(28,29)30/h2-8,11,13H,9-10,12H2,1H3,(H,31,35)(H,36,37)/t13-/m0/s1
• InChIKey: GQLOGZWJKMNJNZ-ZDUSSCGKSA-N
• XLogP: 5.01
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.44
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 129030872) is 4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

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

The canonical SMILES for 4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(OC(F)(F)F)c1)CC2)c1ccc(C(=O)O)cc1.

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

The InChIKey is GQLOGZWJKMNJNZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H20F6N4O4/c1-13(15-5-7-16(8-6-15)22(36)37)31-20(35)18-19(23(25,26)27)32-34-10-9-33(21(18)34)12-14-3-2-4-17(11-14)38-24(28,29)30/h2-8,11,13H,9-10,12H2,1H3,(H,31,35)(H,36,37)/t13-/m0/s1.

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

4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 542.44 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129030872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).