9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

C25H28F4N4O3 — CID 118561622

About 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 118561622) has the molecular formula C25H28F4N4O3 and a molecular weight of 508.52 g/mol. Its IUPAC name is 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

• Compound Name: 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
• PubChem CID: 118561622
• Molecular Formula: C25H28F4N4O3
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.21
• IUPAC Name: 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
• SMILES: O=C(O)C1CC2CCCC(C1)N2CC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(F)cc3)c2C1
• InChI: InChI=1S/C25H28F4N4O3/c26-17-6-4-15(5-7-17)12-33-21-13-31(9-8-20(21)23(30-33)25(27,28)29)22(34)14-32-18-2-1-3-19(32)11-16(10-18)24(35)36/h4-7,16,18-19H,1-3,8-14H2,(H,35,36)
• InChIKey: XNOQPALOKPTVMI-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?

The IUPAC name of 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (CID 118561622) is 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.

What is the SMILES notation for 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?

The canonical SMILES for 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is O=C(O)C1CC2CCCC(C1)N2CC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(F)cc3)c2C1.

What is the InChIKey of 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?

The InChIKey is XNOQPALOKPTVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N4O3/c26-17-6-4-15(5-7-17)12-33-21-13-31(9-8-20(21)23(30-33)25(27,28)29)22(34)14-32-18-2-1-3-19(32)11-16(10-18)24(35)36/h4-7,16,18-19H,1-3,8-14H2,(H,35,36).

What are the key properties of 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?

9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 508.52 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 118561622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).