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

C24H19F7N4O3 — CID 129030756

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

3-fluoro-4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129030756) has the molecular formula C24H19F7N4O3 and a molecular weight of 544.43 g/mol. Its IUPAC name is 3-fluoro-4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-fluoro-4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 129030756
• Molecular Formula: C24H19F7N4O3
• Molecular Weight: 544.43 g/mol
• Exact Mass: 544.13
• IUPAC Name: 3-fluoro-4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-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(Cc1ccc(C(F)(F)F)cc1)CC2)c1ccc(C(=O)O)cc1F
• InChI: InChI=1S/C24H19F7N4O3/c1-12(16-7-4-14(22(37)38)10-17(16)25)32-20(36)18-19(24(29,30)31)33-35-9-8-34(21(18)35)11-13-2-5-15(6-3-13)23(26,27)28/h2-7,10,12H,8-9,11H2,1H3,(H,32,36)(H,37,38)/t12-/m0/s1
• InChIKey: XOLNFUWTEZZPFH-LBPRGKRZSA-N
• XLogP: 5.27
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.43
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 129030756) is 3-fluoro-4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

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

The canonical SMILES for 3-fluoro-4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-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(Cc1ccc(C(F)(F)F)cc1)CC2)c1ccc(C(=O)O)cc1F.

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

The InChIKey is XOLNFUWTEZZPFH-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H19F7N4O3/c1-12(16-7-4-14(22(37)38)10-17(16)25)32-20(36)18-19(24(29,30)31)33-35-9-8-34(21(18)35)11-13-2-5-15(6-3-13)23(26,27)28/h2-7,10,12H,8-9,11H2,1H3,(H,32,36)(H,37,38)/t12-/m0/s1.

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

3-fluoro-4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 544.43 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129030756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).