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

C29H25F3N4O3 — CID 129030688

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

4-[(1S)-1-[[6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129030688) has the molecular formula C29H25F3N4O3 and a molecular weight of 534.54 g/mol. Its IUPAC name is 4-[(1S)-1-[[6-phenyl-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-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 129030688
• Molecular Formula: C29H25F3N4O3
• Molecular Weight: 534.54 g/mol
• Exact Mass: 534.19
• IUPAC Name: 4-[(1S)-1-[[6-phenyl-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(-c2ccccc2)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C29H25F3N4O3/c1-18(20-10-12-22(13-11-20)28(38)39)33-26(37)24-25(21-7-3-2-4-8-21)34-36-15-14-35(27(24)36)17-19-6-5-9-23(16-19)29(30,31)32/h2-13,16,18H,14-15,17H2,1H3,(H,33,37)(H,38,39)/t18-/m0/s1
• InChIKey: NADVJVCNOGVJRO-SFHVURJKSA-N
• XLogP: 5.78
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.54
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-[[6-phenyl-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-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 129030688) is 4-[(1S)-1-[[6-phenyl-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-phenyl-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-phenyl-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(-c2ccccc2)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2)c1ccc(C(=O)O)cc1.

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

The InChIKey is NADVJVCNOGVJRO-SFHVURJKSA-N. The full InChI is InChI=1S/C29H25F3N4O3/c1-18(20-10-12-22(13-11-20)28(38)39)33-26(37)24-25(21-7-3-2-4-8-21)34-36-15-14-35(27(24)36)17-19-6-5-9-23(16-19)29(30,31)32/h2-13,16,18H,14-15,17H2,1H3,(H,33,37)(H,38,39)/t18-/m0/s1.

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

4-[(1S)-1-[[6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 534.54 g/mol, XLogP of 5.78, 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-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129030688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).