(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

IUPAC(6S)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-5-methyl-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
SMILESCc1cc(Nc2cccc([C@@]3(c4ccsc4)CC(=O)C(c4ccccc4Cl)C(=O)N3S)n2)cnc1F
InChIInChI=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
InChIKeyUBMWCYYSUSOIGR-NASUQTAISA-N
MW539.06 g/mol
LogP6.06
Rot. Bonds5

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 CID154506539
Molecular FormulaC26H20ClFN4O2S2
Molecular Weight539.06 g/mol
Exact Mass538.07
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
SMILESCc1cc(Nc2cccc([C@@]3(c4ccsc4)CC(=O)C(c4ccccc4Cl)C(=O)N3S)n2)cnc1F
InChIInChI=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
InChIKeyUBMWCYYSUSOIGR-NASUQTAISA-N
XLogP6.06
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.06
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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

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Related Compounds

[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-fluorophenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone
CID 57401832
(3S,6S)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4-dione
CID 134821709
2-[2-[2-(3-Fluorophenyl)ethylamino]-6-(4-methylthiophen-2-yl)-3-pyridinyl]-2-pyridin-3-ylacetamide
CID 67101957
2-(4-chlorophenyl)-N-[5-(4-fluorophenyl)-3-thiophen-2-ylpyrazin-2-yl]acetamide
CID 68399647
N-[5-chloro-6-(pyridin-2-ylmethylamino)-3-pyridinyl]-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 69888444
3-(2-chlorophenyl)sulfanyl-6-[6-(4-fluoro-N-methylanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
CID 118384453
3-(2-Chlorophenyl)sulfanyl-6-[6-[(4-fluorophenyl)methylamino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
CID 118384454
3-(2-Chlorophenyl)sulfanyl-6-[6-(4-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
CID 118384476
3-(2-Chlorophenyl)sulfanyl-6-[3-[(6-fluoro-5-methyl-3-pyridinyl)amino]phenyl]-6-thiophen-3-ylpiperidine-2,4-dione
CID 118384524
3-(2-chlorophenyl)sulfanyl-6-[6-[N-methyl-3-(trifluoromethyl)anilino]pyridin-2-yl]-6-thiophen-3-ylpiperidine-2,4-dione
CID 118384544
3-(2-Chlorophenyl)sulfanyl-6-[6-(4-cyclopropyl-2-fluoroanilino)-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
CID 118384548
6-[6-(3-chloro-4-fluoro-N-propylanilino)-2-pyridinyl]-3-(2-chlorophenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
CID 118384556

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).