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

C24H22F4N4O3 — CID 129047489

IUPACmethyl 4-[(1S)-1-[[1-[(2-fluorophenyl)methyl]-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(Cc2ccccc2F)CC3)cc1
InChIInChI=1S/C24H22F4N4O3/c1-14(15-7-9-16(10-8-15)23(34)35-2)29-21(33)19-20(24(26,27)28)30-32-12-11-31(22(19)32)13-17-5-3-4-6-18(17)25/h3-10,14H,11-13H2,1-2H3,(H,29,33)/t14-/m0/s1
InChIKeyFUSAOCQWTTWDQP-AWEZNQCLSA-N
MW490.46 g/mol
LogP4.34
Rot. Bonds6

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

methyl 4-[(1S)-1-[[1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 129047489) has the molecular formula C24H22F4N4O3 and a molecular weight of 490.46 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
PubChem CID129047489
Molecular FormulaC24H22F4N4O3
Molecular Weight490.46 g/mol
Exact Mass490.16
IUPAC Namemethyl 4-[(1S)-1-[[1-[(2-fluorophenyl)methyl]-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(Cc2ccccc2F)CC3)cc1
InChIInChI=1S/C24H22F4N4O3/c1-14(15-7-9-16(10-8-15)23(34)35-2)29-21(33)19-20(24(26,27)28)30-32-12-11-31(22(19)32)13-17-5-3-4-6-18(17)25/h3-10,14H,11-13H2,1-2H3,(H,29,33)/t14-/m0/s1
InChIKeyFUSAOCQWTTWDQP-AWEZNQCLSA-N
XLogP4.34
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 54.34
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-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (CID 129047489) is methyl 4-[(1S)-1-[[1-[(2-fluorophenyl)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-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[1-[(2-fluorophenyl)methyl]-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(Cc2ccccc2F)CC3)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The InChIKey is FUSAOCQWTTWDQP-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H22F4N4O3/c1-14(15-7-9-16(10-8-15)23(34)35-2)29-21(33)19-20(24(26,27)28)30-32-12-11-31(22(19)32)13-17-5-3-4-6-18(17)25/h3-10,14H,11-13H2,1-2H3,(H,29,33)/t14-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 490.46 g/mol, XLogP of 4.34, 6 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-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 129047489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).