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

C24H21F5N4O3 — CID 129030990

IUPAC4-[1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1c(C(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H21F5N4O3/c1-13(15-5-7-16(8-6-15)23(35)36)30-21(34)18-19(20(25)26)31-33-10-9-32(22(18)33)12-14-3-2-4-17(11-14)24(27,28)29/h2-8,11,13,20H,9-10,12H2,1H3,(H,30,34)(H,35,36)
InChIKeyVTTJSCZIFMDAOP-UHFFFAOYSA-N
MW508.45 g/mol
LogP5.05
Rot. Bonds7

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

4-[1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129030990) has the molecular formula C24H21F5N4O3 and a molecular weight of 508.45 g/mol. Its IUPAC name is 4-[1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID129030990
Molecular FormulaC24H21F5N4O3
Molecular Weight508.45 g/mol
Exact Mass508.15
IUPAC Name4-[1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1c(C(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H21F5N4O3/c1-13(15-5-7-16(8-6-15)23(35)36)30-21(34)18-19(20(25)26)31-33-10-9-32(22(18)33)12-14-3-2-4-17(11-14)24(27,28)29/h2-8,11,13,20H,9-10,12H2,1H3,(H,30,34)(H,35,36)
InChIKeyVTTJSCZIFMDAOP-UHFFFAOYSA-N
XLogP5.05
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pentan-3-yl]benzoic acid
CID 136071531
US10323022, Example 161
CID 71015576
4-[[5-[2-(2,6-Difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid
CID 24946781
3-(3,4-Dimethylphenyl)-5-[(4-fluorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
CID 59608744
4-[5-[[4-(3,4-Difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoic acid
CID 77981918
4-[1-[[5-(Difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 123223142
2-Methyl-4-[1-[[1-methyl-5-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 123268812
4-[1-[[5-(Difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 123326550
4-[1-[[1-Ethyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid
CID 123346994
4-[[[5-(Difluoromethyl)-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoic acid
CID 123407294
4-[[[5-(Difluoromethyl)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoic acid
CID 123489437
4-[1-[[1,5-Dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 123511367

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 129030990) is 4-[1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is CC(NC(=O)c1c(C(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is VTTJSCZIFMDAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N4O3/c1-13(15-5-7-16(8-6-15)23(35)36)30-21(34)18-19(20(25)26)31-33-10-9-32(22(18)33)12-14-3-2-4-17(11-14)24(27,28)29/h2-8,11,13,20H,9-10,12H2,1H3,(H,30,34)(H,35,36).
What are the key properties of 4-[1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 508.45 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129030990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).