(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

C23H23ClF2N4O2S — CID 155576256

About (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

(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 (PubChem CID 155576256) has the molecular formula C23H23ClF2N4O2S and a molecular weight of 494.99 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 155576256
• Molecular Formula: C23H23ClF2N4O2S
• Molecular Weight: 494.99 g/mol
• Exact Mass: 494.13
• IUPAC Name: (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
• SMILES: [2H]C([2H])(c1cccc(Cl)c1F)N1CC[C@](Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)C[C@H]1C
• InChI: InChI=1S/C23H23ClF2N4O2S/c1-14-11-23(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/h2-6,8,10,14H,7,9,11-13H2,1H3,(H,31,32)(H,27,28,29)/t14-,23+/m1/s1/i13D2
• InChIKey: FHHZAWJQKAKLJV-DIDOJXKISA-N
• XLogP: 5.51
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.99
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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 (CID 155576256) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [2H]C([2H])(c1cccc(Cl)c1F)N1CC[C@](Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)C[C@H]1C.

What is the InChIKey of (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?

The InChIKey is FHHZAWJQKAKLJV-DIDOJXKISA-N. The full InChI is InChI=1S/C23H23ClF2N4O2S/c1-14-11-23(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/h2-6,8,10,14H,7,9,11-13H2,1H3,(H,31,32)(H,27,28,29)/t14-,23+/m1/s1/i13D2.

What are the key properties of (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?

(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 has a molecular weight of 494.99 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 155576256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).