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

C23H25FN4O3 — CID 118561314

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

4-[2-[3-cyano-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 118561314) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 4-[2-[3-cyano-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[3-cyano-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
• PubChem CID: 118561314
• Molecular Formula: C23H25FN4O3
• Molecular Weight: 424.48 g/mol
• Exact Mass: 424.19
• IUPAC Name: 4-[2-[3-cyano-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
• SMILES: N#Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC1CCC(C(=O)O)CC1)C2
• InChI: InChI=1S/C23H25FN4O3/c24-18-7-3-16(4-8-18)13-28-21-14-27(10-9-19(21)20(12-25)26-28)22(29)11-15-1-5-17(6-2-15)23(30)31/h3-4,7-8,15,17H,1-2,5-6,9-11,13-14H2,(H,30,31)
• InChIKey: SEFZKOOACSCTFJ-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.48
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-cyano-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2-[3-cyano-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 118561314) is 4-[2-[3-cyano-1-[(4-fluorophenyl)methyl]-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-[3-cyano-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2-[3-cyano-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is N#Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC1CCC(C(=O)O)CC1)C2.

What is the InChIKey of 4-[2-[3-cyano-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?

The InChIKey is SEFZKOOACSCTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c24-18-7-3-16(4-8-18)13-28-21-14-27(10-9-19(21)20(12-25)26-28)22(29)11-15-1-5-17(6-2-15)23(30)31/h3-4,7-8,15,17H,1-2,5-6,9-11,13-14H2,(H,30,31).

What are the key properties of 4-[2-[3-cyano-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?

4-[2-[3-cyano-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 424.48 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-cyano-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118561314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).