4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid

C25H30FN3O3 — CID 130214417

IUPAC4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC13CCC(C(=O)O)(CC1)CC3)C2
InChIInChI=1S/C25H30FN3O3/c1-17-20-6-13-28(16-21(20)29(27-17)15-18-2-4-19(26)5-3-18)22(30)14-24-7-10-25(11-8-24,12-9-24)23(31)32/h2-5H,6-16H2,1H3,(H,31,32)
InChIKeyLMPXPBVEGOJMCR-UHFFFAOYSA-N
MW439.53 g/mol
LogP4.08
Rot. Bonds5

About 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 130214417) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID130214417
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC Name4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC13CCC(C(=O)O)(CC1)CC3)C2
InChIInChI=1S/C25H30FN3O3/c1-17-20-6-13-28(16-21(20)29(27-17)15-18-2-4-19(26)5-3-18)22(30)14-24-7-10-25(11-8-24,12-9-24)23(31)32/h2-5H,6-16H2,1H3,(H,31,32)
InChIKeyLMPXPBVEGOJMCR-UHFFFAOYSA-N
XLogP4.08
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 130214417) is 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid is Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC13CCC(C(=O)O)(CC1)CC3)C2.
What is the InChIKey of 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is LMPXPBVEGOJMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-17-20-6-13-28(16-21(20)29(27-17)15-18-2-4-19(26)5-3-18)22(30)14-24-7-10-25(11-8-24,12-9-24)23(31)32/h2-5H,6-16H2,1H3,(H,31,32).
What are the key properties of 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 439.53 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 130214417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).