4-[2-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid

C22H30F3N3O3 — CID 118561444

IUPAC4-[2-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(C4CCCCC4)c3C2)CC1
InChIInChI=1S/C22H30F3N3O3/c23-22(24,25)20-17-10-11-27(13-18(17)28(26-20)16-4-2-1-3-5-16)19(29)12-14-6-8-15(9-7-14)21(30)31/h14-16H,1-13H2,(H,30,31)
InChIKeyURKZXRKQQPCUOG-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.57
Rot. Bonds4

About 4-[2-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid

4-[2-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 118561444) has the molecular formula C22H30F3N3O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 4-[2-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID118561444
Molecular FormulaC22H30F3N3O3
Molecular Weight441.49 g/mol
Exact Mass441.22
IUPAC Name4-[2-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(C4CCCCC4)c3C2)CC1
InChIInChI=1S/C22H30F3N3O3/c23-22(24,25)20-17-10-11-27(13-18(17)28(26-20)16-4-2-1-3-5-16)19(29)12-14-6-8-15(9-7-14)21(30)31/h14-16H,1-13H2,(H,30,31)
InChIKeyURKZXRKQQPCUOG-UHFFFAOYSA-N
XLogP4.57
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[1-(cyclohexylmethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 118561418
ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
CID 102004370
1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid
CID 118561257
4-[2-[3-cyano-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 118561314
1-(2-cyclohexylacetyl)piperidine-4-carboxylic acid
CID 43183394
1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-propan-2-ylpyrrolidin-3-yl)ethanone
CID 118561378
2-ethyl-4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylic acid
CID 118561529
4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-propylpiperidine-1-carboxylic acid
CID 130203041
1-(2-cyclopropylacetyl)pyrrolidine-3-carboxylic acid
CID 63007289
(3R,4R)-5-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]tricyclo[2.2.1.02,6]heptane-3-carboxylic acid
CID 140797159
6-(2-cyclohexylacetyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxamide
CID 144973688
3-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 118561479

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 118561444) is 4-[2-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(C4CCCCC4)c3C2)CC1.
What is the InChIKey of 4-[2-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is URKZXRKQQPCUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O3/c23-22(24,25)20-17-10-11-27(13-18(17)28(26-20)16-4-2-1-3-5-16)19(29)12-14-6-8-15(9-7-14)21(30)31/h14-16H,1-13H2,(H,30,31).
What are the key properties of 4-[2-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
4-[2-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 441.49 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118561444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).