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

C23H25ClF4N4O3 — CID 118561281

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

1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylic acid (PubChem CID 118561281) has the molecular formula C23H25ClF4N4O3 and a molecular weight of 516.92 g/mol. Its IUPAC name is 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 118561281
• Molecular Formula: C23H25ClF4N4O3
• Molecular Weight: 516.92 g/mol
• Exact Mass: 516.16
• IUPAC Name: 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylic acid
• SMILES: CC(C(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1)N1CCC(C(=O)O)CC1
• InChI: InChI=1S/C23H25ClF4N4O3/c1-13(30-7-4-14(5-8-30)22(34)35)21(33)31-9-6-17-19(12-31)32(29-20(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: TVEJRIFZJVTHRG-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-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylic acid (CID 118561281) is 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylic acid is CC(C(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1)N1CCC(C(=O)O)CC1.

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

The InChIKey is TVEJRIFZJVTHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF4N4O3/c1-13(30-7-4-14(5-8-30)22(34)35)21(33)31-9-6-17-19(12-31)32(29-20(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 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylic acid?

1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-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-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118561281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).