1-[2-(2,6-dichlorophenyl)ethyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid

C25H28Cl2FN5O2 — CID 164812593

About 1-[2-(2,6-dichlorophenyl)ethyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid

1-[2-(2,6-dichlorophenyl)ethyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid (PubChem CID 164812593) has the molecular formula C25H28Cl2FN5O2 and a molecular weight of 520.44 g/mol. Its IUPAC name is 1-[2-(2,6-dichlorophenyl)ethyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-(2,6-dichlorophenyl)ethyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 164812593
• Molecular Formula: C25H28Cl2FN5O2
• Molecular Weight: 520.44 g/mol
• Exact Mass: 519.16
• IUPAC Name: 1-[2-(2,6-dichlorophenyl)ethyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
• SMILES: Cc1cc(Nc2cc(C)c(F)c(CC3(C(=O)O)CCN(CCc4c(Cl)cccc4Cl)CC3)n2)n[nH]1
• InChI: InChI=1S/C25H28Cl2FN5O2/c1-15-12-21(30-22-13-16(2)31-32-22)29-20(23(15)28)14-25(24(34)35)7-10-33(11-8-25)9-6-17-18(26)4-3-5-19(17)27/h3-5,12-13H,6-11,14H2,1-2H3,(H,34,35)(H2,29,30,31,32)
• InChIKey: RAEOLUFQRYNANE-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.44
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dichlorophenyl)ethyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-(2,6-dichlorophenyl)ethyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid (CID 164812593) is 1-[2-(2,6-dichlorophenyl)ethyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-(2,6-dichlorophenyl)ethyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-(2,6-dichlorophenyl)ethyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid is Cc1cc(Nc2cc(C)c(F)c(CC3(C(=O)O)CCN(CCc4c(Cl)cccc4Cl)CC3)n2)n[nH]1.

What is the InChIKey of 1-[2-(2,6-dichlorophenyl)ethyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?

The InChIKey is RAEOLUFQRYNANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2FN5O2/c1-15-12-21(30-22-13-16(2)31-32-22)29-20(23(15)28)14-25(24(34)35)7-10-33(11-8-25)9-6-17-18(26)4-3-5-19(17)27/h3-5,12-13H,6-11,14H2,1-2H3,(H,34,35)(H2,29,30,31,32).

What are the key properties of 1-[2-(2,6-dichlorophenyl)ethyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?

1-[2-(2,6-dichlorophenyl)ethyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 520.44 g/mol, XLogP of 5.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,6-dichlorophenyl)ethyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 164812593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).