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

C23H26F3N3O3 — CID 118561300

IUPAC4-[2-[1-benzyl-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(Cc4ccccc4)c3C2)CC1
InChIInChI=1S/C23H26F3N3O3/c24-23(25,26)21-18-10-11-28(20(30)12-15-6-8-17(9-7-15)22(31)32)14-19(18)29(27-21)13-16-4-2-1-3-5-16/h1-5,15,17H,6-14H2,(H,31,32)
InChIKeyOMMWEAJNHAPHEJ-UHFFFAOYSA-N
MW449.47 g/mol
LogP4.12
Rot. Bonds5

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

4-[2-[1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 118561300) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is 4-[2-[1-benzyl-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-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID118561300
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name4-[2-[1-benzyl-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(Cc4ccccc4)c3C2)CC1
InChIInChI=1S/C23H26F3N3O3/c24-23(25,26)21-18-10-11-28(20(30)12-15-6-8-17(9-7-15)22(31)32)14-19(18)29(27-21)13-16-4-2-1-3-5-16/h1-5,15,17H,6-14H2,(H,31,32)
InChIKeyOMMWEAJNHAPHEJ-UHFFFAOYSA-N
XLogP4.12
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-benzyl-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-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 118561300) is 4-[2-[1-benzyl-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-benzyl-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-benzyl-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(Cc4ccccc4)c3C2)CC1.
What is the InChIKey of 4-[2-[1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is OMMWEAJNHAPHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c24-23(25,26)21-18-10-11-28(20(30)12-15-6-8-17(9-7-15)22(31)32)14-19(18)29(27-21)13-16-4-2-1-3-5-16/h1-5,15,17H,6-14H2,(H,31,32).
What are the key properties of 4-[2-[1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
4-[2-[1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 449.47 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118561300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).