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

C23H25ClF4N4O3 — CID 118561185

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

1-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid (PubChem CID 118561185) has the molecular formula C23H25ClF4N4O3 and a molecular weight of 516.92 g/mol. Its IUPAC name is 1-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid
• PubChem CID: 118561185
• Molecular Formula: C23H25ClF4N4O3
• Molecular Weight: 516.92 g/mol
• Exact Mass: 516.16
• IUPAC Name: 1-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid
• SMILES: O=C(O)C1CCCN(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1
• InChI: InChI=1S/C23H25ClF4N4O3/c24-16-4-3-15(18(25)10-16)11-32-19-12-31(9-6-17(19)21(29-32)23(26,27)28)20(33)13-30-7-1-2-14(5-8-30)22(34)35/h3-4,10,14H,1-2,5-9,11-13H2,(H,34,35)
• InChIKey: MBBBHGPFFXPSAB-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.92
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid (CID 118561185) is 1-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid.

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

The canonical SMILES for 1-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid is O=C(O)C1CCCN(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1.

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

The InChIKey is MBBBHGPFFXPSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF4N4O3/c24-16-4-3-15(18(25)10-16)11-32-19-12-31(9-6-17(19)21(29-32)23(26,27)28)20(33)13-30-7-1-2-14(5-8-30)22(34)35/h3-4,10,14H,1-2,5-9,11-13H2,(H,34,35).

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

1-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid has a molecular weight of 516.92 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid is sourced from PubChem (CID 118561185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).