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

C26H27F3N4O3 — CID 129047381

IUPACmethyl 4-[(1S)-1-[[1-[(4-ethylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
SMILESCCc1ccc(CN2CCn3nc(C(F)(F)F)c(C(=O)N[C@@H](C)c4ccc(C(=O)OC)cc4)c32)cc1
InChIInChI=1S/C26H27F3N4O3/c1-4-17-5-7-18(8-6-17)15-32-13-14-33-24(32)21(22(31-33)26(27,28)29)23(34)30-16(2)19-9-11-20(12-10-19)25(35)36-3/h5-12,16H,4,13-15H2,1-3H3,(H,30,34)/t16-/m0/s1
InChIKeyLFGBRJBQHWKBHW-INIZCTEOSA-N
MW500.52 g/mol
LogP4.76
Rot. Bonds7

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

methyl 4-[(1S)-1-[[1-[(4-ethylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 129047381) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[1-[(4-ethylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[1-[(4-ethylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
PubChem CID129047381
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Namemethyl 4-[(1S)-1-[[1-[(4-ethylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
SMILESCCc1ccc(CN2CCn3nc(C(F)(F)F)c(C(=O)N[C@@H](C)c4ccc(C(=O)OC)cc4)c32)cc1
InChIInChI=1S/C26H27F3N4O3/c1-4-17-5-7-18(8-6-17)15-32-13-14-33-24(32)21(22(31-33)26(27,28)29)23(34)30-16(2)19-9-11-20(12-10-19)25(35)36-3/h5-12,16H,4,13-15H2,1-3H3,(H,30,34)/t16-/m0/s1
InChIKeyLFGBRJBQHWKBHW-INIZCTEOSA-N
XLogP4.76
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[1-[(4-ethylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[1-[(4-ethylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (CID 129047381) is methyl 4-[(1S)-1-[[1-[(4-ethylphenyl)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-[(4-ethylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[1-[(4-ethylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is CCc1ccc(CN2CCn3nc(C(F)(F)F)c(C(=O)N[C@@H](C)c4ccc(C(=O)OC)cc4)c32)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[1-[(4-ethylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The InChIKey is LFGBRJBQHWKBHW-INIZCTEOSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-4-17-5-7-18(8-6-17)15-32-13-14-33-24(32)21(22(31-33)26(27,28)29)23(34)30-16(2)19-9-11-20(12-10-19)25(35)36-3/h5-12,16H,4,13-15H2,1-3H3,(H,30,34)/t16-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[1-[(4-ethylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[1-[(4-ethylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 500.52 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[1-[(4-ethylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 129047381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).