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

C25H30FN5O4S — CID 164973952

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

(2R,4R)-2-ethyl-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-(2-methylphenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 164973952) has the molecular formula C25H30FN5O4S and a molecular weight of 515.61 g/mol. Its IUPAC name is (2R,4R)-2-ethyl-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-(2-methylphenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R)-2-ethyl-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-(2-methylphenyl)sulfonylpiperidine-4-carboxylic acid
• PubChem CID: 164973952
• Molecular Formula: C25H30FN5O4S
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.20
• IUPAC Name: (2R,4R)-2-ethyl-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-(2-methylphenyl)sulfonylpiperidine-4-carboxylic acid
• SMILES: CC[C@@H]1C[C@](Cc2nc(Nc3cc(C)[nH]n3)ccc2F)(C(=O)O)CCN1S(=O)(=O)c1ccccc1C
• InChI: InChI=1S/C25H30FN5O4S/c1-4-18-14-25(24(32)33,11-12-31(18)36(34,35)21-8-6-5-7-16(21)2)15-20-19(26)9-10-22(27-20)28-23-13-17(3)29-30-23/h5-10,13,18H,4,11-12,14-15H2,1-3H3,(H,32,33)(H2,27,28,29,30)/t18-,25-/m1/s1
• InChIKey: DMYPBMNRYZPYKR-IQGLISFBSA-N
• XLogP: 4.18
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R,4R)-2-ethyl-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-(2-methylphenyl)sulfonylpiperidine-4-carboxylic acid (CID 164973952) is (2R,4R)-2-ethyl-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-(2-methylphenyl)sulfonylpiperidine-4-carboxylic acid.

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

The canonical SMILES for (2R,4R)-2-ethyl-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-(2-methylphenyl)sulfonylpiperidine-4-carboxylic acid is CC[C@@H]1C[C@](Cc2nc(Nc3cc(C)[nH]n3)ccc2F)(C(=O)O)CCN1S(=O)(=O)c1ccccc1C.

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

The InChIKey is DMYPBMNRYZPYKR-IQGLISFBSA-N. The full InChI is InChI=1S/C25H30FN5O4S/c1-4-18-14-25(24(32)33,11-12-31(18)36(34,35)21-8-6-5-7-16(21)2)15-20-19(26)9-10-22(27-20)28-23-13-17(3)29-30-23/h5-10,13,18H,4,11-12,14-15H2,1-3H3,(H,32,33)(H2,27,28,29,30)/t18-,25-/m1/s1.

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

(2R,4R)-2-ethyl-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-(2-methylphenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 515.61 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-2-ethyl-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-(2-methylphenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 164973952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).