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

C23H25ClF4N4O3 — CID 118561320

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

4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-methylpiperidine-1-carboxylic acid (PubChem CID 118561320) has the molecular formula C23H25ClF4N4O3 and a molecular weight of 516.92 g/mol. Its IUPAC name is 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-methylpiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-methylpiperidine-1-carboxylic acid
• PubChem CID: 118561320
• Molecular Formula: C23H25ClF4N4O3
• Molecular Weight: 516.92 g/mol
• Exact Mass: 516.16
• IUPAC Name: 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-methylpiperidine-1-carboxylic acid
• SMILES: CC1CC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CCN1C(=O)O
• InChI: InChI=1S/C23H25ClF4N4O3/c1-13-8-14(4-7-31(13)22(34)35)9-20(33)30-6-5-17-19(12-30)32(29-21(17)23(26,27)28)11-15-2-3-16(24)10-18(15)25/h2-3,10,13-14H,4-9,11-12H2,1H3,(H,34,35)
• InChIKey: MDAYCKUYASKTKW-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.92
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-methylpiperidine-1-carboxylic acid (CID 118561320) is 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-methylpiperidine-1-carboxylic acid.

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

The canonical SMILES for 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-methylpiperidine-1-carboxylic acid is CC1CC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CCN1C(=O)O.

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

The InChIKey is MDAYCKUYASKTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF4N4O3/c1-13-8-14(4-7-31(13)22(34)35)9-20(33)30-6-5-17-19(12-30)32(29-21(17)23(26,27)28)11-15-2-3-16(24)10-18(15)25/h2-3,10,13-14H,4-9,11-12H2,1H3,(H,34,35).

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

4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-methylpiperidine-1-carboxylic acid has a molecular weight of 516.92 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 118561320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).