4-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

C24H28FN3O3 — CID 130214414

IUPAC4-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)C13CCC(C(=O)O)(CC1)CC3)C2
InChIInChI=1S/C24H28FN3O3/c1-16-19-6-13-27(15-20(19)28(26-16)14-17-2-4-18(25)5-3-17)21(29)23-7-10-24(11-8-23,12-9-23)22(30)31/h2-5H,6-15H2,1H3,(H,30,31)
InChIKeyMBJKJDKAMBCJMV-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.69
Rot. Bonds4

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

4-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 130214414) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is 4-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID130214414
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name4-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)C13CCC(C(=O)O)(CC1)CC3)C2
InChIInChI=1S/C24H28FN3O3/c1-16-19-6-13-27(15-20(19)28(26-16)14-17-2-4-18(25)5-3-17)21(29)23-7-10-24(11-8-23,12-9-23)22(30)31/h2-5H,6-15H2,1H3,(H,30,31)
InChIKeyMBJKJDKAMBCJMV-UHFFFAOYSA-N
XLogP3.69
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 130214414) is 4-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)C13CCC(C(=O)O)(CC1)CC3)C2.
What is the InChIKey of 4-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is MBJKJDKAMBCJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-16-19-6-13-27(15-20(19)28(26-16)14-17-2-4-18(25)5-3-17)21(29)23-7-10-24(11-8-23,12-9-23)22(30)31/h2-5H,6-15H2,1H3,(H,30,31).
What are the key properties of 4-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 425.50 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 130214414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).