4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]-2-(2-methoxyethyl)piperidine-1-carboxylic acid

C22H27FN6O4 — CID 122505398

About 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]-2-(2-methoxyethyl)piperidine-1-carboxylic acid

4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]-2-(2-methoxyethyl)piperidine-1-carboxylic acid (PubChem CID 122505398) has the molecular formula C22H27FN6O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]-2-(2-methoxyethyl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]-2-(2-methoxyethyl)piperidine-1-carboxylic acid
• PubChem CID: 122505398
• Molecular Formula: C22H27FN6O4
• Molecular Weight: 458.49 g/mol
• Exact Mass: 458.21
• IUPAC Name: 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]-2-(2-methoxyethyl)piperidine-1-carboxylic acid
• SMILES: COCCC1CC([C@H](CC#N)n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN1C(=O)O
• InChI: InChI=1S/C22H27FN6O4/c1-33-11-8-17-12-14(7-10-28(17)22(31)32)19(6-9-24)29-13-18(20(25)30)21(27-29)26-16-4-2-15(23)3-5-16/h2-5,13-14,17,19H,6-8,10-12H2,1H3,(H2,25,30)(H,26,27)(H,31,32)/t14?,17?,19-/m0/s1
• InChIKey: WQLDBNGIFGTLGF-YVNUBYTISA-N
• XLogP: 3.11
• TPSA: 146.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.49
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]-2-(2-methoxyethyl)piperidine-1-carboxylic acid?

The IUPAC name of 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]-2-(2-methoxyethyl)piperidine-1-carboxylic acid (CID 122505398) is 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]-2-(2-methoxyethyl)piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]-2-(2-methoxyethyl)piperidine-1-carboxylic acid?

The canonical SMILES for 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]-2-(2-methoxyethyl)piperidine-1-carboxylic acid is COCCC1CC([C@H](CC#N)n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN1C(=O)O.

What is the InChIKey of 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]-2-(2-methoxyethyl)piperidine-1-carboxylic acid?

The InChIKey is WQLDBNGIFGTLGF-YVNUBYTISA-N. The full InChI is InChI=1S/C22H27FN6O4/c1-33-11-8-17-12-14(7-10-28(17)22(31)32)19(6-9-24)29-13-18(20(25)30)21(27-29)26-16-4-2-15(23)3-5-16/h2-5,13-14,17,19H,6-8,10-12H2,1H3,(H2,25,30)(H,26,27)(H,31,32)/t14?,17?,19-/m0/s1.

What are the key properties of 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]-2-(2-methoxyethyl)piperidine-1-carboxylic acid?

4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]-2-(2-methoxyethyl)piperidine-1-carboxylic acid has a molecular weight of 458.49 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]-2-(2-methoxyethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 122505398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).