(6S)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione

C₂₆H₂₀ClFN₄O₂S₂ — CID 154506539

About (6S)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione

(6S)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione (PubChem CID 154506539) has the molecular formula C₂₆H₂₀ClFN₄O₂S₂ and a molecular weight of 539.06 g/mol. Its IUPAC name is (6S)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione.

Molecular Properties

• Compound Name: (6S)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
• PubChem CID: 154506539
• Molecular Formula: C₂₆H₂₀ClFN₄O₂S₂
• Molecular Weight: 539.06 g/mol
• Exact Mass: 538.07
• IUPAC Name: (6S)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
• SMILES: Cc1cc(Nc2cccc([C@@]3(c4ccsc4)CC(=O)C(c4ccccc4Cl)C(=O)N3S)n2)cnc1F
• InChI: InChI=1S/C26H20ClFN4O2S2/c1-15-11-17(13-29-24(15)28)30-22-8-4-7-21(31-22)26(16-9-10-36-14-16)12-20(33)23(25(34)32(26)35)18-5-2-3-6-19(18)27/h2-11,13-14,23,35H,12H2,1H3,(H,30,31)/t23?,26-/m0/s1
• InChIKey: UBMWCYYSUSOIGR-NASUQTAISA-N
• XLogP: 6.06
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.06
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?

The IUPAC name of (6S)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione (CID 154506539) is (6S)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione.

What is the SMILES notation for (6S)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?

The canonical SMILES for (6S)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione is Cc1cc(Nc2cccc([C@@]3(c4ccsc4)CC(=O)C(c4ccccc4Cl)C(=O)N3S)n2)cnc1F.

What is the InChIKey of (6S)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?

The InChIKey is UBMWCYYSUSOIGR-NASUQTAISA-N. The full InChI is InChI=1S/C26H20ClFN4O2S2/c1-15-11-17(13-29-24(15)28)30-22-8-4-7-21(31-22)26(16-9-10-36-14-16)12-20(33)23(25(34)32(26)35)18-5-2-3-6-19(18)27/h2-11,13-14,23,35H,12H2,1H3,(H,30,31)/t23?,26-/m0/s1.

What are the key properties of (6S)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?

(6S)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione has a molecular weight of 539.06 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione is sourced from PubChem (CID 154506539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154506539 — identifiers, structure, computed properties (public domain)

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