4-[(1S)-1-[[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid

C24H19F7N4O3 — CID 129030839

IUPAC4-[(1S)-1-[[1-[[3-fluoro-5-(trifluoromethyl)phenyl]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(Cc1cc(F)cc(C(F)(F)F)c1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H19F7N4O3/c1-12(14-2-4-15(5-3-14)22(37)38)32-20(36)18-19(24(29,30)31)33-35-7-6-34(21(18)35)11-13-8-16(23(26,27)28)10-17(25)9-13/h2-5,8-10,12H,6-7,11H2,1H3,(H,32,36)(H,37,38)/t12-/m0/s1
InChIKeyBIVLSWZTVNVJCN-LBPRGKRZSA-N
MW544.43 g/mol
LogP5.27
Rot. Bonds6

About 4-[(1S)-1-[[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129030839) has the molecular formula C24H19F7N4O3 and a molecular weight of 544.43 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID129030839
Molecular FormulaC24H19F7N4O3
Molecular Weight544.43 g/mol
Exact Mass544.13
IUPAC Name4-[(1S)-1-[[1-[[3-fluoro-5-(trifluoromethyl)phenyl]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(Cc1cc(F)cc(C(F)(F)F)c1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H19F7N4O3/c1-12(14-2-4-15(5-3-14)22(37)38)32-20(36)18-19(24(29,30)31)33-35-7-6-34(21(18)35)11-13-8-16(23(26,27)28)10-17(25)9-13/h2-5,8-10,12H,6-7,11H2,1H3,(H,32,36)(H,37,38)/t12-/m0/s1
InChIKeyBIVLSWZTVNVJCN-LBPRGKRZSA-N
XLogP5.27
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.43
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(1S)-1-[[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[[3-fluoro-5-(trifluoromethyl)phenyl]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-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 129030839) is 4-[(1S)-1-[[1-[[3-fluoro-5-(trifluoromethyl)phenyl]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-fluoro-5-(trifluoromethyl)phenyl]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-fluoro-5-(trifluoromethyl)phenyl]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(Cc1cc(F)cc(C(F)(F)F)c1)CC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is BIVLSWZTVNVJCN-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H19F7N4O3/c1-12(14-2-4-15(5-3-14)22(37)38)32-20(36)18-19(24(29,30)31)33-35-7-6-34(21(18)35)11-13-8-16(23(26,27)28)10-17(25)9-13/h2-5,8-10,12H,6-7,11H2,1H3,(H,32,36)(H,37,38)/t12-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 544.43 g/mol, XLogP of 5.27, 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-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129030839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).