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

C23H20F4N4O3 — CID 129030907

IUPAC4-[(1S)-1-[[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(F)c1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H20F4N4O3/c1-13(15-5-7-16(8-6-15)22(33)34)28-20(32)18-19(23(25,26)27)29-31-10-9-30(21(18)31)12-14-3-2-4-17(24)11-14/h2-8,11,13H,9-10,12H2,1H3,(H,28,32)(H,33,34)/t13-/m0/s1
InChIKeyYPXGRHYXOVDEQC-ZDUSSCGKSA-N
MW476.43 g/mol
LogP4.25
Rot. Bonds6

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

4-[(1S)-1-[[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129030907) has the molecular formula C23H20F4N4O3 and a molecular weight of 476.43 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID129030907
Molecular FormulaC23H20F4N4O3
Molecular Weight476.43 g/mol
Exact Mass476.15
IUPAC Name4-[(1S)-1-[[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(F)c1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H20F4N4O3/c1-13(15-5-7-16(8-6-15)22(33)34)28-20(32)18-19(23(25,26)27)29-31-10-9-30(21(18)31)12-14-3-2-4-17(24)11-14/h2-8,11,13H,9-10,12H2,1H3,(H,28,32)(H,33,34)/t13-/m0/s1
InChIKeyYPXGRHYXOVDEQC-ZDUSSCGKSA-N
XLogP4.25
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 129030907) is 4-[(1S)-1-[[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(F)c1)CC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is YPXGRHYXOVDEQC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H20F4N4O3/c1-13(15-5-7-16(8-6-15)22(33)34)28-20(32)18-19(23(25,26)27)29-31-10-9-30(21(18)31)12-14-3-2-4-17(24)11-14/h2-8,11,13H,9-10,12H2,1H3,(H,28,32)(H,33,34)/t13-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 476.43 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129030907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).