5-chloro-4-[2-(4-chlorocyclohexyl)ethynyl]-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide

C20H21Cl2F3N2O2S — CID 166024321

IUPAC5-chloro-4-[2-(4-chlorocyclohexyl)ethynyl]-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide
SMILESO=C(Nc1cc(F)c(=O)n(CC(F)F)c1)C1CC(C#CC2CCC(Cl)CC2)C(Cl)S1
InChIInChI=1S/C20H21Cl2F3N2O2S/c21-13-5-2-11(3-6-13)1-4-12-7-16(30-18(12)22)19(28)26-14-8-15(23)20(29)27(9-14)10-17(24)25/h8-9,11-13,16-18H,2-3,5-7,10H2,(H,26,28)
InChIKeyXAXKNJZVKZYWHQ-UHFFFAOYSA-N
MW481.37 g/mol
LogP4.68
Rot. Bonds4

About 5-chloro-4-[2-(4-chlorocyclohexyl)ethynyl]-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide

5-chloro-4-[2-(4-chlorocyclohexyl)ethynyl]-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide (PubChem CID 166024321) has the molecular formula C20H21Cl2F3N2O2S and a molecular weight of 481.37 g/mol. Its IUPAC name is 5-chloro-4-[2-(4-chlorocyclohexyl)ethynyl]-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide.

Molecular Properties

Compound Name5-chloro-4-[2-(4-chlorocyclohexyl)ethynyl]-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide
PubChem CID166024321
Molecular FormulaC20H21Cl2F3N2O2S
Molecular Weight481.37 g/mol
Exact Mass480.07
IUPAC Name5-chloro-4-[2-(4-chlorocyclohexyl)ethynyl]-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide
SMILESO=C(Nc1cc(F)c(=O)n(CC(F)F)c1)C1CC(C#CC2CCC(Cl)CC2)C(Cl)S1
InChIInChI=1S/C20H21Cl2F3N2O2S/c21-13-5-2-11(3-6-13)1-4-12-7-16(30-18(12)22)19(28)26-14-8-15(23)20(29)27(9-14)10-17(24)25/h8-9,11-13,16-18H,2-3,5-7,10H2,(H,26,28)
InChIKeyXAXKNJZVKZYWHQ-UHFFFAOYSA-N
XLogP4.68
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-(4-chlorocyclohexyl)ethynyl]-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide?
The IUPAC name of 5-chloro-4-[2-(4-chlorocyclohexyl)ethynyl]-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide (CID 166024321) is 5-chloro-4-[2-(4-chlorocyclohexyl)ethynyl]-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide.
What is the SMILES notation for 5-chloro-4-[2-(4-chlorocyclohexyl)ethynyl]-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide?
The canonical SMILES for 5-chloro-4-[2-(4-chlorocyclohexyl)ethynyl]-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide is O=C(Nc1cc(F)c(=O)n(CC(F)F)c1)C1CC(C#CC2CCC(Cl)CC2)C(Cl)S1.
What is the InChIKey of 5-chloro-4-[2-(4-chlorocyclohexyl)ethynyl]-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide?
The InChIKey is XAXKNJZVKZYWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2F3N2O2S/c21-13-5-2-11(3-6-13)1-4-12-7-16(30-18(12)22)19(28)26-14-8-15(23)20(29)27(9-14)10-17(24)25/h8-9,11-13,16-18H,2-3,5-7,10H2,(H,26,28).
What are the key properties of 5-chloro-4-[2-(4-chlorocyclohexyl)ethynyl]-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide?
5-chloro-4-[2-(4-chlorocyclohexyl)ethynyl]-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide has a molecular weight of 481.37 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-(4-chlorocyclohexyl)ethynyl]-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide is sourced from PubChem (CID 166024321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).