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

C25H25F3N4O3 — CID 129030809

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

4-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129030809) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is 4-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 129030809
• Molecular Formula: C25H25F3N4O3
• Molecular Weight: 486.49 g/mol
• Exact Mass: 486.19
• IUPAC Name: 4-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
• SMILES: Cc1nn2c(c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1)N([C@H](C)c1ccc(C(F)(F)F)cc1)CC2
• InChI: InChI=1S/C25H25F3N4O3/c1-14(17-4-6-19(7-5-17)24(34)35)29-22(33)21-15(2)30-32-13-12-31(23(21)32)16(3)18-8-10-20(11-9-18)25(26,27)28/h4-11,14,16H,12-13H2,1-3H3,(H,29,33)(H,34,35)/t14-,16+/m0/s1
• InChIKey: YMEQHWYQHIKEHM-GOEBONIOSA-N
• XLogP: 4.98
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.49
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 129030809) is 4-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

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

The canonical SMILES for 4-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is Cc1nn2c(c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1)N([C@H](C)c1ccc(C(F)(F)F)cc1)CC2.

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

The InChIKey is YMEQHWYQHIKEHM-GOEBONIOSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c1-14(17-4-6-19(7-5-17)24(34)35)29-22(33)21-15(2)30-32-13-12-31(23(21)32)16(3)18-8-10-20(11-9-18)25(26,27)28/h4-11,14,16H,12-13H2,1-3H3,(H,29,33)(H,34,35)/t14-,16+/m0/s1.

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

4-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 486.49 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129030809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).