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

C25H28ClF2N5O2 — CID 164812394

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

1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid (PubChem CID 164812394) has the molecular formula C25H28ClF2N5O2 and a molecular weight of 503.98 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 164812394
• Molecular Formula: C25H28ClF2N5O2
• Molecular Weight: 503.98 g/mol
• Exact Mass: 503.19
• IUPAC Name: 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
• SMILES: Cc1cc(Nc2nc(CC3(C(=O)O)CCN(Cc4cccc(Cl)c4F)CC3)c(F)c(C)c2C)n[nH]1
• InChI: InChI=1S/C25H28ClF2N5O2/c1-14-11-20(32-31-14)30-23-16(3)15(2)21(27)19(29-23)12-25(24(34)35)7-9-33(10-8-25)13-17-5-4-6-18(26)22(17)28/h4-6,11H,7-10,12-13H2,1-3H3,(H,34,35)(H2,29,30,31,32)
• InChIKey: IZMPHKCEKYTRPD-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.98
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid (CID 164812394) is 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid is Cc1cc(Nc2nc(CC3(C(=O)O)CCN(Cc4cccc(Cl)c4F)CC3)c(F)c(C)c2C)n[nH]1.

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

The InChIKey is IZMPHKCEKYTRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF2N5O2/c1-14-11-20(32-31-14)30-23-16(3)15(2)21(27)19(29-23)12-25(24(34)35)7-9-33(10-8-25)13-17-5-4-6-18(26)22(17)28/h4-6,11H,7-10,12-13H2,1-3H3,(H,34,35)(H2,29,30,31,32).

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

1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 503.98 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 164812394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).