(2S,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid

C92H92Cl4F8N16O8S4 — CID 159641971

About (2S,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid

(2S,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 159641971) has the molecular formula C92H92Cl4F8N16O8S4 and a molecular weight of 1979.96 g/mol. Its IUPAC name is (2S,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
• PubChem CID: 159641971
• Molecular Formula: C92H92Cl4F8N16O8S4
• Molecular Weight: 1979.96 g/mol
• Exact Mass: 1976.53
• IUPAC Name: (2S,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
• SMILES: [2H]C([2H])(c1cccc(Cl)c1F)N1CC[C@@](Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)C[C@@H]1C.[2H]C([2H])(c1cccc(Cl)c1F)N1CC[C@@](Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)C[C@H]1C.[2H]C([2H])(c1cccc(Cl)c1F)N1CC[C@](Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)C[C@@H]1C.[2H]C([2H])(c1cccc(Cl)c1F)N1CC[C@](Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)C[C@H]1C
• InChI: InChI=1S/4C23H23ClF2N4O2S/c4*1-14-11-23(21(31)32,7-9-30(14)13-15-3-2-4-16(24)20(15)26)12-18-17(25)5-6-19(28-18)29-22-27-8-10-33-22/h4*2-6,8,10,14H,7,9,11-13H2,1H3,(H,31,32)(H,27,28,29)/t2*14-,23+;2*14-,23-/m1010/s1/i4*13D2
• InChIKey: MQLYFYZQNARYRX-ORUCXJLXSA-N
• XLogP: 22.05
• TPSA: 313.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1979.96
LogP ≤ 5	22.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?

The IUPAC name of (2S,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (CID 159641971) is (2S,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.

What is the SMILES notation for (2S,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?

The canonical SMILES for (2S,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is [2H]C([2H])(c1cccc(Cl)c1F)N1CC[C@@](Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)C[C@@H]1C.[2H]C([2H])(c1cccc(Cl)c1F)N1CC[C@@](Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)C[C@H]1C.[2H]C([2H])(c1cccc(Cl)c1F)N1CC[C@](Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)C[C@@H]1C.[2H]C([2H])(c1cccc(Cl)c1F)N1CC[C@](Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)C[C@H]1C.

What is the InChIKey of (2S,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?

The InChIKey is MQLYFYZQNARYRX-ORUCXJLXSA-N. The full InChI is InChI=1S/4C23H23ClF2N4O2S/c4*1-14-11-23(21(31)32,7-9-30(14)13-15-3-2-4-16(24)20(15)26)12-18-17(25)5-6-19(28-18)29-22-27-8-10-33-22/h4*2-6,8,10,14H,7,9,11-13H2,1H3,(H,31,32)(H,27,28,29)/t2*14-,23+;2*14-,23-/m1010/s1/i4*13D2.

What are the key properties of (2S,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?

(2S,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 1979.96 g/mol, XLogP of 22.05, 28 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4S)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2S,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;(2R,4R)-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 159641971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).