methyl 4-[1-[[1-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate

C26H25F5N4O4 — CID 129047306

About methyl 4-[1-[[1-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate

methyl 4-[1-[[1-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 129047306) has the molecular formula C26H25F5N4O4 and a molecular weight of 552.50 g/mol. Its IUPAC name is methyl 4-[1-[[1-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-[[1-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• PubChem CID: 129047306
• Molecular Formula: C26H25F5N4O4
• Molecular Weight: 552.50 g/mol
• Exact Mass: 552.18
• IUPAC Name: methyl 4-[1-[[1-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• SMILES: COC(=O)c1ccc(C(C)NC(=O)c2c(C(F)(F)F)nn3c2N(Cc2cccc(C(F)(F)CO)c2)CC3)cc1
• InChI: InChI=1S/C26H25F5N4O4/c1-15(17-6-8-18(9-7-17)24(38)39-2)32-22(37)20-21(26(29,30)31)33-35-11-10-34(23(20)35)13-16-4-3-5-19(12-16)25(27,28)14-36/h3-9,12,15,36H,10-11,13-14H2,1-2H3,(H,32,37)
• InChIKey: JAWFVDLLIVNZLA-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.50
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 4-[1-[[1-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (CID 129047306) is methyl 4-[1-[[1-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

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

The canonical SMILES for methyl 4-[1-[[1-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc(C(C)NC(=O)c2c(C(F)(F)F)nn3c2N(Cc2cccc(C(F)(F)CO)c2)CC3)cc1.

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

The InChIKey is JAWFVDLLIVNZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F5N4O4/c1-15(17-6-8-18(9-7-17)24(38)39-2)32-22(37)20-21(26(29,30)31)33-35-11-10-34(23(20)35)13-16-4-3-5-19(12-16)25(27,28)14-36/h3-9,12,15,36H,10-11,13-14H2,1-2H3,(H,32,37).

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

methyl 4-[1-[[1-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 552.50 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[[1-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 129047306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).