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

C25H21F7N4O3 — CID 135361041

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

4-[1-[[(3S)-3-(fluoromethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 135361041) has the molecular formula C25H21F7N4O3 and a molecular weight of 558.45 g/mol. Its IUPAC name is 4-[1-[[(3S)-3-(fluoromethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[[(3S)-3-(fluoromethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 135361041
• Molecular Formula: C25H21F7N4O3
• Molecular Weight: 558.45 g/mol
• Exact Mass: 558.15
• IUPAC Name: 4-[1-[[(3S)-3-(fluoromethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
• SMILES: CC(NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)C[C@H]2CF)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H21F7N4O3/c1-13(15-5-7-16(8-6-15)23(38)39)33-21(37)19-20(25(30,31)32)34-36-18(10-26)12-35(22(19)36)11-14-3-2-4-17(9-14)24(27,28)29/h2-9,13,18H,10-12H2,1H3,(H,33,37)(H,38,39)/t13?,18-/m1/s1
• InChIKey: AIXRGUMOSJCSAV-PQJIZZRHSA-N
• XLogP: 5.64
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.45
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[1-[[(3S)-3-(fluoromethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 135361041) is 4-[1-[[(3S)-3-(fluoromethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

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

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

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

The InChIKey is AIXRGUMOSJCSAV-PQJIZZRHSA-N. The full InChI is InChI=1S/C25H21F7N4O3/c1-13(15-5-7-16(8-6-15)23(38)39)33-21(37)19-20(25(30,31)32)34-36-18(10-26)12-35(22(19)36)11-14-3-2-4-17(9-14)24(27,28)29/h2-9,13,18H,10-12H2,1H3,(H,33,37)(H,38,39)/t13?,18-/m1/s1.

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

4-[1-[[(3S)-3-(fluoromethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 558.45 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[(3S)-3-(fluoromethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 135361041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).