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

C26H26F4N4O4 — CID 129047278

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

4-[(1S)-1-[[1-[[3-(2-fluoroethoxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129047278) has the molecular formula C26H26F4N4O4 and a molecular weight of 534.51 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[[3-(2-fluoroethoxymethyl)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-(2-fluoroethoxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 129047278
• Molecular Formula: C26H26F4N4O4
• Molecular Weight: 534.51 g/mol
• Exact Mass: 534.19
• IUPAC Name: 4-[(1S)-1-[[1-[[3-(2-fluoroethoxymethyl)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(COCCF)c1)CC2)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H26F4N4O4/c1-16(19-5-7-20(8-6-19)25(36)37)31-23(35)21-22(26(28,29)30)32-34-11-10-33(24(21)34)14-17-3-2-4-18(13-17)15-38-12-9-27/h2-8,13,16H,9-12,14-15H2,1H3,(H,31,35)(H,36,37)/t16-/m0/s1
• InChIKey: YTQGVJRVUUCQNV-INIZCTEOSA-N
• XLogP: 4.60
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.51
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[[3-(2-fluoroethoxymethyl)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-(2-fluoroethoxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 129047278) is 4-[(1S)-1-[[1-[[3-(2-fluoroethoxymethyl)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-(2-fluoroethoxymethyl)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-(2-fluoroethoxymethyl)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(COCCF)c1)CC2)c1ccc(C(=O)O)cc1.

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

The InChIKey is YTQGVJRVUUCQNV-INIZCTEOSA-N. The full InChI is InChI=1S/C26H26F4N4O4/c1-16(19-5-7-20(8-6-19)25(36)37)31-23(35)21-22(26(28,29)30)32-34-11-10-33(24(21)34)14-17-3-2-4-18(13-17)15-38-12-9-27/h2-8,13,16H,9-12,14-15H2,1H3,(H,31,35)(H,36,37)/t16-/m0/s1.

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

4-[(1S)-1-[[1-[[3-(2-fluoroethoxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 534.51 g/mol, XLogP of 4.60, 10 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-(2-fluoroethoxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129047278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).