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

C25H24F4N4O3 — CID 158434017

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

methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 158434017) has the molecular formula C25H24F4N4O3 and a molecular weight of 504.48 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• PubChem CID: 158434017
• Molecular Formula: C25H24F4N4O3
• Molecular Weight: 504.48 g/mol
• Exact Mass: 504.18
• IUPAC Name: methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• SMILES: COC(=O)c1ccc([C@H](C)NC(=O)c2c(C)nn3c2N(Cc2ccc(C(F)(F)F)cc2)CC3)cc1F
• InChI: InChI=1S/C25H24F4N4O3/c1-14(17-6-9-19(20(26)12-17)24(35)36-3)30-22(34)21-15(2)31-33-11-10-32(23(21)33)13-16-4-7-18(8-5-16)25(27,28)29/h4-9,12,14H,10-11,13H2,1-3H3,(H,30,34)/t14-/m0/s1
• InChIKey: BCUQENZOAAGFSQ-AWEZNQCLSA-N
• XLogP: 4.65
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.48
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (CID 158434017) is methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

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

The canonical SMILES for methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2c(C)nn3c2N(Cc2ccc(C(F)(F)F)cc2)CC3)cc1F.

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

The InChIKey is BCUQENZOAAGFSQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H24F4N4O3/c1-14(17-6-9-19(20(26)12-17)24(35)36-3)30-22(34)21-15(2)31-33-11-10-32(23(21)33)13-16-4-7-18(8-5-16)25(27,28)29/h4-9,12,14H,10-11,13H2,1-3H3,(H,30,34)/t14-/m0/s1.

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

methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 504.48 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 158434017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).