4-[2-[1-[(4-chloro-2-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

C25H29ClFN3O3 — CID 130214416

IUPAC4-[2-[1-[(4-chloro-2-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(Cl)cc2F)c2c1CCN(C(=O)CC13CCC(C(=O)O)(CC1)CC3)C2
InChIInChI=1S/C25H29ClFN3O3/c1-16-19-4-11-29(15-21(19)30(28-16)14-17-2-3-18(26)12-20(17)27)22(31)13-24-5-8-25(9-6-24,10-7-24)23(32)33/h2-3,12H,4-11,13-15H2,1H3,(H,32,33)
InChIKeyWANTTXCNCMYDCE-UHFFFAOYSA-N
MW473.98 g/mol
LogP4.73
Rot. Bonds5

About 4-[2-[1-[(4-chloro-2-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-chloro-2-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 130214416) has the molecular formula C25H29ClFN3O3 and a molecular weight of 473.98 g/mol. Its IUPAC name is 4-[2-[1-[(4-chloro-2-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-chloro-2-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 CID130214416
Molecular FormulaC25H29ClFN3O3
Molecular Weight473.98 g/mol
Exact Mass473.19
IUPAC Name4-[2-[1-[(4-chloro-2-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(Cl)cc2F)c2c1CCN(C(=O)CC13CCC(C(=O)O)(CC1)CC3)C2
InChIInChI=1S/C25H29ClFN3O3/c1-16-19-4-11-29(15-21(19)30(28-16)14-17-2-3-18(26)12-20(17)27)22(31)13-24-5-8-25(9-6-24,10-7-24)23(32)33/h2-3,12H,4-11,13-15H2,1H3,(H,32,33)
InChIKeyWANTTXCNCMYDCE-UHFFFAOYSA-N
XLogP4.73
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[1-[(4-chloro-2-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-chloro-2-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-chloro-2-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 130214416) is 4-[2-[1-[(4-chloro-2-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-chloro-2-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-chloro-2-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(Cl)cc2F)c2c1CCN(C(=O)CC13CCC(C(=O)O)(CC1)CC3)C2.
What is the InChIKey of 4-[2-[1-[(4-chloro-2-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 WANTTXCNCMYDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN3O3/c1-16-19-4-11-29(15-21(19)30(28-16)14-17-2-3-18(26)12-20(17)27)22(31)13-24-5-8-25(9-6-24,10-7-24)23(32)33/h2-3,12H,4-11,13-15H2,1H3,(H,32,33).
What are the key properties of 4-[2-[1-[(4-chloro-2-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-chloro-2-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 473.98 g/mol, XLogP of 4.73, 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-chloro-2-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 130214416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).