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

C26H24F6N4O4 — CID 129047408

IUPACmethyl 4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2c(C(F)(F)F)nn3c2N(Cc2cccc(C(F)(F)F)c2)C[C@H]3CO)cc1
InChIInChI=1S/C26H24F6N4O4/c1-14(16-6-8-17(9-7-16)24(39)40-2)33-22(38)20-21(26(30,31)32)34-36-19(13-37)12-35(23(20)36)11-15-4-3-5-18(10-15)25(27,28)29/h3-10,14,19,37H,11-13H2,1-2H3,(H,33,38)/t14-,19-/m0/s1
InChIKeyOAQFHTRYHNRXET-LIRRHRJNSA-N
MW570.49 g/mol
LogP4.75
Rot. Bonds7

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

methyl 4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 129047408) has the molecular formula C26H24F6N4O4 and a molecular weight of 570.49 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
PubChem CID129047408
Molecular FormulaC26H24F6N4O4
Molecular Weight570.49 g/mol
Exact Mass570.17
IUPAC Namemethyl 4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2c(C(F)(F)F)nn3c2N(Cc2cccc(C(F)(F)F)c2)C[C@H]3CO)cc1
InChIInChI=1S/C26H24F6N4O4/c1-14(16-6-8-17(9-7-16)24(39)40-2)33-22(38)20-21(26(30,31)32)34-36-19(13-37)12-35(23(20)36)11-15-4-3-5-18(10-15)25(27,28)29/h3-10,14,19,37H,11-13H2,1-2H3,(H,33,38)/t14-,19-/m0/s1
InChIKeyOAQFHTRYHNRXET-LIRRHRJNSA-N
XLogP4.75
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.49
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (CID 129047408) is methyl 4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(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(F)(F)F)nn3c2N(Cc2cccc(C(F)(F)F)c2)C[C@H]3CO)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The InChIKey is OAQFHTRYHNRXET-LIRRHRJNSA-N. The full InChI is InChI=1S/C26H24F6N4O4/c1-14(16-6-8-17(9-7-16)24(39)40-2)33-22(38)20-21(26(30,31)32)34-36-19(13-37)12-35(23(20)36)11-15-4-3-5-18(10-15)25(27,28)29/h3-10,14,19,37H,11-13H2,1-2H3,(H,33,38)/t14-,19-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 570.49 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 129047408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).