4-ethyl-3-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid

C25H32FN3O4 — CID 118561672

IUPAC4-ethyl-3-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)CC1CC(=O)N1CCc2c(CO)nn(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C25H32FN3O4/c1-2-17-5-6-18(25(32)33)11-19(17)12-24(31)28-10-9-21-22(15-30)27-29(23(21)14-28)13-16-3-7-20(26)8-4-16/h3-4,7-8,17-19,30H,2,5-6,9-15H2,1H3,(H,32,33)
InChIKeyMSHKLGUPGLRORJ-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.36
Rot. Bonds7

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

4-ethyl-3-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 118561672) has the molecular formula C25H32FN3O4 and a molecular weight of 457.55 g/mol. Its IUPAC name is 4-ethyl-3-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-3-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID118561672
Molecular FormulaC25H32FN3O4
Molecular Weight457.55 g/mol
Exact Mass457.24
IUPAC Name4-ethyl-3-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)CC1CC(=O)N1CCc2c(CO)nn(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C25H32FN3O4/c1-2-17-5-6-18(25(32)33)11-19(17)12-24(31)28-10-9-21-22(15-30)27-29(23(21)14-28)13-16-3-7-20(26)8-4-16/h3-4,7-8,17-19,30H,2,5-6,9-15H2,1H3,(H,32,33)
InChIKeyMSHKLGUPGLRORJ-UHFFFAOYSA-N
XLogP3.36
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-ethyl-3-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-3-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 118561672) is 4-ethyl-3-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-3-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-3-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)CC1CC(=O)N1CCc2c(CO)nn(Cc3ccc(F)cc3)c2C1.
What is the InChIKey of 4-ethyl-3-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is MSHKLGUPGLRORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O4/c1-2-17-5-6-18(25(32)33)11-19(17)12-24(31)28-10-9-21-22(15-30)27-29(23(21)14-28)13-16-3-7-20(26)8-4-16/h3-4,7-8,17-19,30H,2,5-6,9-15H2,1H3,(H,32,33).
What are the key properties of 4-ethyl-3-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
4-ethyl-3-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 457.55 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118561672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).