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

C27H25F7N4O3 — CID 129030913

IUPAC4-[(1S)-1-[[1-[[3-(3-fluoropropyl)-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(CCCF)cc(C(F)(F)F)c1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H25F7N4O3/c1-15(18-4-6-19(7-5-18)25(40)41)35-23(39)21-22(27(32,33)34)36-38-10-9-37(24(21)38)14-17-11-16(3-2-8-28)12-20(13-17)26(29,30)31/h4-7,11-13,15H,2-3,8-10,14H2,1H3,(H,35,39)(H,40,41)/t15-/m0/s1
InChIKeyFCFYSCJVOKDMAR-HNNXBMFYSA-N
MW586.51 g/mol
LogP6.03
Rot. Bonds9

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

4-[(1S)-1-[[1-[[3-(3-fluoropropyl)-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129030913) has the molecular formula C27H25F7N4O3 and a molecular weight of 586.51 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[[3-(3-fluoropropyl)-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-(3-fluoropropyl)-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID129030913
Molecular FormulaC27H25F7N4O3
Molecular Weight586.51 g/mol
Exact Mass586.18
IUPAC Name4-[(1S)-1-[[1-[[3-(3-fluoropropyl)-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(CCCF)cc(C(F)(F)F)c1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H25F7N4O3/c1-15(18-4-6-19(7-5-18)25(40)41)35-23(39)21-22(27(32,33)34)36-38-10-9-37(24(21)38)14-17-11-16(3-2-8-28)12-20(13-17)26(29,30)31/h4-7,11-13,15H,2-3,8-10,14H2,1H3,(H,35,39)(H,40,41)/t15-/m0/s1
InChIKeyFCFYSCJVOKDMAR-HNNXBMFYSA-N
XLogP6.03
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.51
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[1-[[1-[[3-(fluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030670
4-[1-[[1-[[4-(3-hydroxypropyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 135360622
4-[(1S)-1-[[1-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030886
4-[1-[[1-[[4-(3-oxopropyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 135361146
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-benzyl-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047365
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-[[1-[[3-(fluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047269
N-[1-[4-(cyclopropylsulfanylcarbamoyl)phenyl]ethyl]-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide
CID 145296822
4-[(2R)-4-[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl]-4-oxobutan-2-yl]benzoic acid
CID 159120059
N-[1-[4-[[1-(2H-azirin-3-yl)cyclopropyl]carbamoyl]phenyl]ethyl]-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide
CID 163585293
6-[1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid
CID 129030662

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[[3-(3-fluoropropyl)-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-(3-fluoropropyl)-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 129030913) is 4-[(1S)-1-[[1-[[3-(3-fluoropropyl)-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-(3-fluoropropyl)-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-(3-fluoropropyl)-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(CCCF)cc(C(F)(F)F)c1)CC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-[[3-(3-fluoropropyl)-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is FCFYSCJVOKDMAR-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H25F7N4O3/c1-15(18-4-6-19(7-5-18)25(40)41)35-23(39)21-22(27(32,33)34)36-38-10-9-37(24(21)38)14-17-11-16(3-2-8-28)12-20(13-17)26(29,30)31/h4-7,11-13,15H,2-3,8-10,14H2,1H3,(H,35,39)(H,40,41)/t15-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[[3-(3-fluoropropyl)-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[[3-(3-fluoropropyl)-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 586.51 g/mol, XLogP of 6.03, 9 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-(3-fluoropropyl)-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129030913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).