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

C25H22F6N4O3 — CID 129030693

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

2-[4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]phenyl]acetic acid (PubChem CID 129030693) has the molecular formula C25H22F6N4O3 and a molecular weight of 540.46 g/mol. Its IUPAC name is 2-[4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]phenyl]acetic acid
• PubChem CID: 129030693
• Molecular Formula: C25H22F6N4O3
• Molecular Weight: 540.46 g/mol
• Exact Mass: 540.16
• IUPAC Name: 2-[4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]phenyl]acetic acid
• SMILES: C[C@H](NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1ccc(C(F)(F)F)cc1)CC2)c1ccc(CC(=O)O)cc1
• InChI: InChI=1S/C25H22F6N4O3/c1-14(17-6-2-15(3-7-17)12-19(36)37)32-22(38)20-21(25(29,30)31)33-35-11-10-34(23(20)35)13-16-4-8-18(9-5-16)24(26,27)28/h2-9,14H,10-13H2,1H3,(H,32,38)(H,36,37)/t14-/m0/s1
• InChIKey: IPRLZGOUYVLQHY-AWEZNQCLSA-N
• XLogP: 5.06
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.46
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]phenyl]acetic acid (CID 129030693) is 2-[4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]phenyl]acetic acid.

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

The canonical SMILES for 2-[4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]phenyl]acetic acid is C[C@H](NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1ccc(C(F)(F)F)cc1)CC2)c1ccc(CC(=O)O)cc1.

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

The InChIKey is IPRLZGOUYVLQHY-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H22F6N4O3/c1-14(17-6-2-15(3-7-17)12-19(36)37)32-22(38)20-21(25(29,30)31)33-35-11-10-34(23(20)35)13-16-4-8-18(9-5-16)24(26,27)28/h2-9,14H,10-13H2,1H3,(H,32,38)(H,36,37)/t14-/m0/s1.

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

2-[4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]phenyl]acetic acid has a molecular weight of 540.46 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]phenyl]acetic acid is sourced from PubChem (CID 129030693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).