2-[3-(4-chloro-2-fluorophenyl)-1-oxo-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]propan-2-yl]piperidine-4-carboxylic acid

C22H23ClF4N4O3 — CID 118561200

About 2-[3-(4-chloro-2-fluorophenyl)-1-oxo-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]propan-2-yl]piperidine-4-carboxylic acid

2-[3-(4-chloro-2-fluorophenyl)-1-oxo-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]propan-2-yl]piperidine-4-carboxylic acid (PubChem CID 118561200) has the molecular formula C22H23ClF4N4O3 and a molecular weight of 502.90 g/mol. Its IUPAC name is 2-[3-(4-chloro-2-fluorophenyl)-1-oxo-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]propan-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-(4-chloro-2-fluorophenyl)-1-oxo-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]propan-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 118561200
• Molecular Formula: C22H23ClF4N4O3
• Molecular Weight: 502.90 g/mol
• Exact Mass: 502.14
• IUPAC Name: 2-[3-(4-chloro-2-fluorophenyl)-1-oxo-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]propan-2-yl]piperidine-4-carboxylic acid
• SMILES: O=C(O)C1CCNC(C(Cc2ccc(Cl)cc2F)C(=O)n2nc(C(F)(F)F)c3c2CNCC3)C1
• InChI: InChI=1S/C22H23ClF4N4O3/c23-13-2-1-11(16(24)9-13)7-15(17-8-12(21(33)34)3-6-29-17)20(32)31-18-10-28-5-4-14(18)19(30-31)22(25,26)27/h1-2,9,12,15,17,28-29H,3-8,10H2,(H,33,34)
• InChIKey: YTSZRCPEYZTSBC-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.90
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-2-fluorophenyl)-1-oxo-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]propan-2-yl]piperidine-4-carboxylic acid?

The IUPAC name of 2-[3-(4-chloro-2-fluorophenyl)-1-oxo-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]propan-2-yl]piperidine-4-carboxylic acid (CID 118561200) is 2-[3-(4-chloro-2-fluorophenyl)-1-oxo-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]propan-2-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 2-[3-(4-chloro-2-fluorophenyl)-1-oxo-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]propan-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 2-[3-(4-chloro-2-fluorophenyl)-1-oxo-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]propan-2-yl]piperidine-4-carboxylic acid is O=C(O)C1CCNC(C(Cc2ccc(Cl)cc2F)C(=O)n2nc(C(F)(F)F)c3c2CNCC3)C1.

What is the InChIKey of 2-[3-(4-chloro-2-fluorophenyl)-1-oxo-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]propan-2-yl]piperidine-4-carboxylic acid?

The InChIKey is YTSZRCPEYZTSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF4N4O3/c23-13-2-1-11(16(24)9-13)7-15(17-8-12(21(33)34)3-6-29-17)20(32)31-18-10-28-5-4-14(18)19(30-31)22(25,26)27/h1-2,9,12,15,17,28-29H,3-8,10H2,(H,33,34).

What are the key properties of 2-[3-(4-chloro-2-fluorophenyl)-1-oxo-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]propan-2-yl]piperidine-4-carboxylic acid?

2-[3-(4-chloro-2-fluorophenyl)-1-oxo-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]propan-2-yl]piperidine-4-carboxylic acid has a molecular weight of 502.90 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chloro-2-fluorophenyl)-1-oxo-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]propan-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118561200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).