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

C25H18ClFN4O2S2 — CID 154506534

IUPAC(6R)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
SMILESO=C1C[C@@](c2ccsc2)(c2cccc(Nc3ccc(F)nc3)n2)N(S)C(=O)C1c1ccccc1Cl
InChIInChI=1S/C25H18ClFN4O2S2/c26-18-5-2-1-4-17(18)23-19(32)12-25(31(34)24(23)33,15-10-11-35-14-15)20-6-3-7-22(30-20)29-16-8-9-21(27)28-13-16/h1-11,13-14,23,34H,12H2,(H,29,30)/t23?,25-/m1/s1
InChIKeyMQUSALOUNYHVKZ-XSWBTSGESA-N
MW525.03 g/mol
LogP5.75
Rot. Bonds5

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

(6R)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione (PubChem CID 154506534) has the molecular formula C25H18ClFN4O2S2 and a molecular weight of 525.03 g/mol. Its IUPAC name is (6R)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione.

Molecular Properties

Compound Name(6R)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
PubChem CID154506534
Molecular FormulaC25H18ClFN4O2S2
Molecular Weight525.03 g/mol
Exact Mass524.05
IUPAC Name(6R)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
SMILESO=C1C[C@@](c2ccsc2)(c2cccc(Nc3ccc(F)nc3)n2)N(S)C(=O)C1c1ccccc1Cl
InChIInChI=1S/C25H18ClFN4O2S2/c26-18-5-2-1-4-17(18)23-19(32)12-25(31(34)24(23)33,15-10-11-35-14-15)20-6-3-7-22(30-20)29-16-8-9-21(27)28-13-16/h1-11,13-14,23,34H,12H2,(H,29,30)/t23?,25-/m1/s1
InChIKeyMQUSALOUNYHVKZ-XSWBTSGESA-N
XLogP5.75
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.03
LogP ≤ 55.75
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'}

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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-thiophen-2-yl-3-pyridinyl]-2-pyridin-3-ylacetamide
CID 67101086
2-[6-[3-(Aminomethyl)thiophen-2-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-2-pyridin-3-ylacetamide
CID 67101560
2-[2-[2-(3-Fluorophenyl)ethylamino]-6-thiophen-3-yl-3-pyridinyl]-2-pyridin-3-ylacetamide
CID 67101818
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

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?
The IUPAC name of (6R)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione (CID 154506534) is (6R)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione.
What is the SMILES notation for (6R)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?
The canonical SMILES for (6R)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione is O=C1C[C@@](c2ccsc2)(c2cccc(Nc3ccc(F)nc3)n2)N(S)C(=O)C1c1ccccc1Cl.
What is the InChIKey of (6R)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?
The InChIKey is MQUSALOUNYHVKZ-XSWBTSGESA-N. The full InChI is InChI=1S/C25H18ClFN4O2S2/c26-18-5-2-1-4-17(18)23-19(32)12-25(31(34)24(23)33,15-10-11-35-14-15)20-6-3-7-22(30-20)29-16-8-9-21(27)28-13-16/h1-11,13-14,23,34H,12H2,(H,29,30)/t23?,25-/m1/s1.
What are the key properties of (6R)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?
(6R)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione has a molecular weight of 525.03 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(2-chlorophenyl)-6-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-1-sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione is sourced from PubChem (CID 154506534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).