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

C30H32F3N7O3 — CID 129047357

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

methyl 4-[(1S)-1-[[1-[[3-[[2-methylidene-3-(methylideneamino)imidazolidin-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 129047357) has the molecular formula C30H32F3N7O3 and a molecular weight of 595.63 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[1-[[3-[[2-methylidene-3-(methylideneamino)imidazolidin-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1S)-1-[[1-[[3-[[2-methylidene-3-(methylideneamino)imidazolidin-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• PubChem CID: 129047357
• Molecular Formula: C30H32F3N7O3
• Molecular Weight: 595.63 g/mol
• Exact Mass: 595.25
• IUPAC Name: methyl 4-[(1S)-1-[[1-[[3-[[2-methylidene-3-(methylideneamino)imidazolidin-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• SMILES: C=NN1CCN(Cc2cccc(CN3CCn4nc(C(F)(F)F)c(C(=O)N[C@@H](C)c5ccc(C(=O)OC)cc5)c43)c2)C1=C
• InChI: InChI=1S/C30H32F3N7O3/c1-19(23-8-10-24(11-9-23)29(42)43-4)35-27(41)25-26(30(31,32)33)36-40-15-13-38(28(25)40)18-22-7-5-6-21(16-22)17-37-12-14-39(34-3)20(37)2/h5-11,16,19H,2-3,12-15,17-18H2,1,4H3,(H,35,41)/t19-/m0/s1
• InChIKey: JYZBZNHQJBMMAX-IBGZPJMESA-N
• XLogP: 4.40
• TPSA: 95.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.63
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(1S)-1-[[1-[[3-[[2-methylidene-3-(methylideneamino)imidazolidin-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (CID 129047357) is methyl 4-[(1S)-1-[[1-[[3-[[2-methylidene-3-(methylideneamino)imidazolidin-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

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

The canonical SMILES for methyl 4-[(1S)-1-[[1-[[3-[[2-methylidene-3-(methylideneamino)imidazolidin-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is C=NN1CCN(Cc2cccc(CN3CCn4nc(C(F)(F)F)c(C(=O)N[C@@H](C)c5ccc(C(=O)OC)cc5)c43)c2)C1=C.

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

The InChIKey is JYZBZNHQJBMMAX-IBGZPJMESA-N. The full InChI is InChI=1S/C30H32F3N7O3/c1-19(23-8-10-24(11-9-23)29(42)43-4)35-27(41)25-26(30(31,32)33)36-40-15-13-38(28(25)40)18-22-7-5-6-21(16-22)17-37-12-14-39(34-3)20(37)2/h5-11,16,19H,2-3,12-15,17-18H2,1,4H3,(H,35,41)/t19-/m0/s1.

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

methyl 4-[(1S)-1-[[1-[[3-[[2-methylidene-3-(methylideneamino)imidazolidin-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 595.63 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1S)-1-[[1-[[3-[[2-methylidene-3-(methylideneamino)imidazolidin-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 129047357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).