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

C23H26F3N3O3 — CID 118561305

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

4-[2-[3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 118561305) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is 4-[2-[3-(difluoromethyl)-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-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
• PubChem CID: 118561305
• Molecular Formula: C23H26F3N3O3
• Molecular Weight: 449.47 g/mol
• Exact Mass: 449.19
• IUPAC Name: 4-[2-[3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)C1CCC(CC(=O)N2CCc3c(C(F)F)nn(Cc4ccc(F)cc4)c3C2)CC1
• InChI: InChI=1S/C23H26F3N3O3/c24-17-7-3-15(4-8-17)12-29-19-13-28(10-9-18(19)21(27-29)22(25)26)20(30)11-14-1-5-16(6-2-14)23(31)32/h3-4,7-8,14,16,22H,1-2,5-6,9-13H2,(H,31,32)
• InChIKey: SHVHVFHICSTJLC-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.47
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(difluoromethyl)-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-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 118561305) is 4-[2-[3-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CC(=O)N2CCc3c(C(F)F)nn(Cc4ccc(F)cc4)c3C2)CC1.

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

The InChIKey is SHVHVFHICSTJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c24-17-7-3-15(4-8-17)12-29-19-13-28(10-9-18(19)21(27-29)22(25)26)20(30)11-14-1-5-16(6-2-14)23(31)32/h3-4,7-8,14,16,22H,1-2,5-6,9-13H2,(H,31,32).

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

4-[2-[3-(difluoromethyl)-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 449.47 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-(difluoromethyl)-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 118561305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).