4-[(1S)-1-[[hydroxy-[3-methylidene-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-imidazo[2,1-e]pyrazol-7-yl]methyl]amino]ethyl]benzoic acid

C25H22F6N4O3 — CID 146181422

About 4-[(1S)-1-[[hydroxy-[3-methylidene-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-imidazo[2,1-e]pyrazol-7-yl]methyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[hydroxy-[3-methylidene-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-imidazo[2,1-e]pyrazol-7-yl]methyl]amino]ethyl]benzoic acid (PubChem CID 146181422) has the molecular formula C25H22F6N4O3 and a molecular weight of 540.46 g/mol. Its IUPAC name is 4-[(1S)-1-[[hydroxy-[3-methylidene-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-imidazo[2,1-e]pyrazol-7-yl]methyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[hydroxy-[3-methylidene-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-imidazo[2,1-e]pyrazol-7-yl]methyl]amino]ethyl]benzoic acid
• PubChem CID: 146181422
• Molecular Formula: C25H22F6N4O3
• Molecular Weight: 540.46 g/mol
• Exact Mass: 540.16
• IUPAC Name: 4-[(1S)-1-[[hydroxy-[3-methylidene-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-imidazo[2,1-e]pyrazol-7-yl]methyl]amino]ethyl]benzoic acid
• SMILES: C=C1CN(Cc2cccc(C(F)(F)F)c2)c2c(C(O)N[C@@H](C)c3ccc(C(=O)O)cc3)c(C(F)(F)F)nn21
• InChI: InChI=1S/C25H22F6N4O3/c1-13-11-34(12-15-4-3-5-18(10-15)24(26,27)28)22-19(20(25(29,30)31)33-35(13)22)21(36)32-14(2)16-6-8-17(9-7-16)23(37)38/h3-10,14,21,32,36H,1,11-12H2,2H3,(H,37,38)/t14-,21?/m0/s1
• InChIKey: OEWFTBVXVWOULQ-YXWRBFHGSA-N
• XLogP: 5.45
• TPSA: 90.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.46
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[hydroxy-[3-methylidene-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-imidazo[2,1-e]pyrazol-7-yl]methyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[hydroxy-[3-methylidene-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-imidazo[2,1-e]pyrazol-7-yl]methyl]amino]ethyl]benzoic acid (CID 146181422) is 4-[(1S)-1-[[hydroxy-[3-methylidene-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-imidazo[2,1-e]pyrazol-7-yl]methyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[hydroxy-[3-methylidene-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-imidazo[2,1-e]pyrazol-7-yl]methyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[hydroxy-[3-methylidene-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-imidazo[2,1-e]pyrazol-7-yl]methyl]amino]ethyl]benzoic acid is C=C1CN(Cc2cccc(C(F)(F)F)c2)c2c(C(O)N[C@@H](C)c3ccc(C(=O)O)cc3)c(C(F)(F)F)nn21.

What is the InChIKey of 4-[(1S)-1-[[hydroxy-[3-methylidene-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-imidazo[2,1-e]pyrazol-7-yl]methyl]amino]ethyl]benzoic acid?

The InChIKey is OEWFTBVXVWOULQ-YXWRBFHGSA-N. The full InChI is InChI=1S/C25H22F6N4O3/c1-13-11-34(12-15-4-3-5-18(10-15)24(26,27)28)22-19(20(25(29,30)31)33-35(13)22)21(36)32-14(2)16-6-8-17(9-7-16)23(37)38/h3-10,14,21,32,36H,1,11-12H2,2H3,(H,37,38)/t14-,21?/m0/s1.

What are the key properties of 4-[(1S)-1-[[hydroxy-[3-methylidene-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-imidazo[2,1-e]pyrazol-7-yl]methyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[hydroxy-[3-methylidene-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-imidazo[2,1-e]pyrazol-7-yl]methyl]amino]ethyl]benzoic acid has a molecular weight of 540.46 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[hydroxy-[3-methylidene-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-imidazo[2,1-e]pyrazol-7-yl]methyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 146181422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).