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

C24H21F5N4O3 — CID 129030989

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

4-[(1S)-1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129030989) has the molecular formula C24H21F5N4O3 and a molecular weight of 508.45 g/mol. Its IUPAC name is 4-[(1S)-1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 129030989
• Molecular Formula: C24H21F5N4O3
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.15
• IUPAC Name: 4-[(1S)-1-[[6-(difluoromethyl)-1-[[3-(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)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C24H21F5N4O3/c1-13(15-5-7-16(8-6-15)23(35)36)30-21(34)18-19(20(25)26)31-33-10-9-32(22(18)33)12-14-3-2-4-17(11-14)24(27,28)29/h2-8,11,13,20H,9-10,12H2,1H3,(H,30,34)(H,35,36)/t13-/m0/s1
• InChIKey: VTTJSCZIFMDAOP-ZDUSSCGKSA-N
• XLogP: 5.05
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(1S)-1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 129030989) is 4-[(1S)-1-[[6-(difluoromethyl)-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-[(1S)-1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[6-(difluoromethyl)-1-[[3-(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)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2)c1ccc(C(=O)O)cc1.

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

The InChIKey is VTTJSCZIFMDAOP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H21F5N4O3/c1-13(15-5-7-16(8-6-15)23(35)36)30-21(34)18-19(20(25)26)31-33-10-9-32(22(18)33)12-14-3-2-4-17(11-14)24(27,28)29/h2-8,11,13,20H,9-10,12H2,1H3,(H,30,34)(H,35,36)/t13-/m0/s1.

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

4-[(1S)-1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 508.45 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129030989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).