4-[(1S)-1-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid

C24H19ClF6N4O3 — CID 129030674

About 4-[(1S)-1-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129030674) has the molecular formula C24H19ClF6N4O3 and a molecular weight of 560.88 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[[3-chloro-5-(trifluoromethyl)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-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 129030674
• Molecular Formula: C24H19ClF6N4O3
• Molecular Weight: 560.88 g/mol
• Exact Mass: 560.10
• IUPAC Name: 4-[(1S)-1-[[1-[[3-chloro-5-(trifluoromethyl)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(Cc1cc(Cl)cc(C(F)(F)F)c1)CC2)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C24H19ClF6N4O3/c1-12(14-2-4-15(5-3-14)22(37)38)32-20(36)18-19(24(29,30)31)33-35-7-6-34(21(18)35)11-13-8-16(23(26,27)28)10-17(25)9-13/h2-5,8-10,12H,6-7,11H2,1H3,(H,32,36)(H,37,38)/t12-/m0/s1
• InChIKey: XTXGQNMYLYDWSA-LBPRGKRZSA-N
• XLogP: 5.78
• 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	560.88
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[[3-chloro-5-(trifluoromethyl)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-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 129030674) is 4-[(1S)-1-[[1-[[3-chloro-5-(trifluoromethyl)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-chloro-5-(trifluoromethyl)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-chloro-5-(trifluoromethyl)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(Cc1cc(Cl)cc(C(F)(F)F)c1)CC2)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is XTXGQNMYLYDWSA-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H19ClF6N4O3/c1-12(14-2-4-15(5-3-14)22(37)38)32-20(36)18-19(24(29,30)31)33-35-7-6-34(21(18)35)11-13-8-16(23(26,27)28)10-17(25)9-13/h2-5,8-10,12H,6-7,11H2,1H3,(H,32,36)(H,37,38)/t12-/m0/s1.

What are the key properties of 4-[(1S)-1-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 560.88 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129030674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).