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

C24H20F4N4O4 — CID 129047318

IUPACmethyl 4-[(1S)-1-[[1-(2-fluorobenzoyl)-6-(trifluoromethyl)-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(C(=O)c2ccccc2F)CC3)cc1
InChIInChI=1S/C24H20F4N4O4/c1-13(14-7-9-15(10-8-14)23(35)36-2)29-20(33)18-19(24(26,27)28)30-32-12-11-31(21(18)32)22(34)16-5-3-4-6-17(16)25/h3-10,13H,11-12H2,1-2H3,(H,29,33)/t13-/m0/s1
InChIKeySYVKQKDXCGTHES-ZDUSSCGKSA-N
MW504.44 g/mol
LogP3.98
Rot. Bonds5

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

methyl 4-[(1S)-1-[[1-(2-fluorobenzoyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 129047318) has the molecular formula C24H20F4N4O4 and a molecular weight of 504.44 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[1-(2-fluorobenzoyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[1-(2-fluorobenzoyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
PubChem CID129047318
Molecular FormulaC24H20F4N4O4
Molecular Weight504.44 g/mol
Exact Mass504.14
IUPAC Namemethyl 4-[(1S)-1-[[1-(2-fluorobenzoyl)-6-(trifluoromethyl)-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(C(=O)c2ccccc2F)CC3)cc1
InChIInChI=1S/C24H20F4N4O4/c1-13(14-7-9-15(10-8-14)23(35)36-2)29-20(33)18-19(24(26,27)28)30-32-12-11-31(21(18)32)22(34)16-5-3-4-6-17(16)25/h3-10,13H,11-12H2,1-2H3,(H,29,33)/t13-/m0/s1
InChIKeySYVKQKDXCGTHES-ZDUSSCGKSA-N
XLogP3.98
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(1S)-1-[[1-benzyl-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047365
methyl 4-[(1S)-1-[[1-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047515
methyl 4-[(1S)-1-[[6-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047355
methyl 4-[1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 175161488
methyl 4-[(1S)-1-[[1-[[3-(fluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047269
methyl 4-[(1S)-1-[[1-[(4-phenylmethoxyphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 138705361
methyl 4-[(1S)-1-[[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate
CID 129047259
methyl 2-fluoro-4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047250
4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030872
methyl 4-[(1S)-1-[[6-methyl-1-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 159644975
4-[1-[[1-[[3-(fluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030670
methyl 3-fluoro-4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047331

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[1-(2-fluorobenzoyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[1-(2-fluorobenzoyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (CID 129047318) is methyl 4-[(1S)-1-[[1-(2-fluorobenzoyl)-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-(2-fluorobenzoyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[1-(2-fluorobenzoyl)-6-(trifluoromethyl)-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(C(=O)c2ccccc2F)CC3)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[1-(2-fluorobenzoyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The InChIKey is SYVKQKDXCGTHES-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H20F4N4O4/c1-13(14-7-9-15(10-8-14)23(35)36-2)29-20(33)18-19(24(26,27)28)30-32-12-11-31(21(18)32)22(34)16-5-3-4-6-17(16)25/h3-10,13H,11-12H2,1-2H3,(H,29,33)/t13-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[1-(2-fluorobenzoyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[1-(2-fluorobenzoyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 504.44 g/mol, XLogP of 3.98, 5 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-(2-fluorobenzoyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 129047318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).