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

C22H23F4N3O3 — CID 118561290

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

3-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclopentane-1-carboxylic acid (PubChem CID 118561290) has the molecular formula C22H23F4N3O3 and a molecular weight of 453.44 g/mol. Its IUPAC name is 3-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclopentane-1-carboxylic acid
• PubChem CID: 118561290
• Molecular Formula: C22H23F4N3O3
• Molecular Weight: 453.44 g/mol
• Exact Mass: 453.17
• IUPAC Name: 3-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclopentane-1-carboxylic acid
• SMILES: O=C(O)C1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)C1
• InChI: InChI=1S/C22H23F4N3O3/c23-16-5-2-13(3-6-16)11-29-18-12-28(8-7-17(18)20(27-29)22(24,25)26)19(30)10-14-1-4-15(9-14)21(31)32/h2-3,5-6,14-15H,1,4,7-12H2,(H,31,32)
• InChIKey: HAKZJSKIVUYVML-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.44
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclopentane-1-carboxylic acid (CID 118561290) is 3-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclopentane-1-carboxylic acid.

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

The canonical SMILES for 3-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclopentane-1-carboxylic acid is O=C(O)C1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)C1.

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

The InChIKey is HAKZJSKIVUYVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N3O3/c23-16-5-2-13(3-6-16)11-29-18-12-28(8-7-17(18)20(27-29)22(24,25)26)19(30)10-14-1-4-15(9-14)21(31)32/h2-3,5-6,14-15H,1,4,7-12H2,(H,31,32).

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

3-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclopentane-1-carboxylic acid has a molecular weight of 453.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 118561290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).