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

C48H54F8N6O6 — CID 160835026

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

4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 160835026) has the molecular formula C48H54F8N6O6 and a molecular weight of 962.98 g/mol. Its IUPAC name is 4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 160835026
• Molecular Formula: C48H54F8N6O6
• Molecular Weight: 962.98 g/mol
• Exact Mass: 962.40
• IUPAC Name: 4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: CC1(C(=O)O)CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)CC1.CC1(C(=O)O)CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)CC1
• InChI: InChI=1S/2C24H27F4N3O3/c2*1-23(22(33)34)9-6-15(7-10-23)12-20(32)30-11-8-18-19(14-30)31(29-21(18)24(26,27)28)13-16-2-4-17(25)5-3-16/h2*2-5,15H,6-14H2,1H3,(H,33,34)
• InChIKey: SHHLELOULGJTCW-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 150.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.98
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid (CID 160835026) is 4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)CC1.CC1(C(=O)O)CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)CC1.

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

The InChIKey is SHHLELOULGJTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H27F4N3O3/c2*1-23(22(33)34)9-6-15(7-10-23)12-20(32)30-11-8-18-19(14-30)31(29-21(18)24(26,27)28)13-16-2-4-17(25)5-3-16/h2*2-5,15H,6-14H2,1H3,(H,33,34).

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

4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 962.98 g/mol, XLogP of 9.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 160835026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).