4-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-2-yl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide

C21H24ClF3N4O2S — CID 166024019

IUPAC4-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-2-yl)ethynyl]-5-chloro-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#CC2CN3CCCCC3N2)C(Cl)S1
InChIInChI=1S/C21H24ClF3N4O2S/c22-19-12(4-5-13-9-28-6-2-1-3-18(28)26-13)7-16(32-19)20(30)27-14-8-15(23)21(31)29(10-14)11-17(24)25/h8,10,12-13,16-19,26H,1-3,6-7,9,11H2,(H,27,30)
InChIKeyCHBSZVQZAIPUCH-UHFFFAOYSA-N
MW488.96 g/mol
LogP2.66
Rot. Bonds4

About 4-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-2-yl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide

4-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-2-yl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide (PubChem CID 166024019) has the molecular formula C21H24ClF3N4O2S and a molecular weight of 488.96 g/mol. Its IUPAC name is 4-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-2-yl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide.

Molecular Properties

Compound Name4-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-2-yl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide
PubChem CID166024019
Molecular FormulaC21H24ClF3N4O2S
Molecular Weight488.96 g/mol
Exact Mass488.13
IUPAC Name4-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-2-yl)ethynyl]-5-chloro-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#CC2CN3CCCCC3N2)C(Cl)S1
InChIInChI=1S/C21H24ClF3N4O2S/c22-19-12(4-5-13-9-28-6-2-1-3-18(28)26-13)7-16(32-19)20(30)27-14-8-15(23)21(31)29(10-14)11-17(24)25/h8,10,12-13,16-19,26H,1-3,6-7,9,11H2,(H,27,30)
InChIKeyCHBSZVQZAIPUCH-UHFFFAOYSA-N
XLogP2.66
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.96
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-2-yl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-4-[2-(4-chlorocyclohexyl)ethynyl]-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide
CID 166024321
tert-butyl 3-[2-[2-chloro-5-[[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]carbamoyl]thiolan-3-yl]ethynyl]azetidine-1-carboxylate
CID 166024112
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-methylsulfanylthiolane-2-carboxamide
CID 166024073
4-chloro-5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide
CID 166024139
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-piperidin-3-ylethynyl)thiophene-2-carboxamide
CID 146323431
4-chloro-N-[1-(2,2-difluoroethyl)-5-(1,3-oxazolidin-5-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide
CID 166024279
2-(difluoromethyl)-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1,3-thiazolidine-5-carboxamide
CID 166024385
5-acetamido-4-chloro-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]thiolane-2-carboxamide
CID 166024240
4-chloro-N-[1-(2,2-difluoroethyl)-5-(1-methylimidazolidin-2-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide
CID 166024092
N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-7,7-difluoro-5,6-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 146323416
N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-3,4-dimethyl-5-(trifluoromethyl)-2,3-dihydrothiophene-2-carboxamide
CID 163987137
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(1-methyl-2-oxopiperidin-4-yl)ethynyl]thiophene-2-carboxamide
CID 146323189

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-2-yl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide?
The IUPAC name of 4-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-2-yl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide (CID 166024019) is 4-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-2-yl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide.
What is the SMILES notation for 4-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-2-yl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide?
The canonical SMILES for 4-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-2-yl)ethynyl]-5-chloro-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#CC2CN3CCCCC3N2)C(Cl)S1.
What is the InChIKey of 4-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-2-yl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide?
The InChIKey is CHBSZVQZAIPUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N4O2S/c22-19-12(4-5-13-9-28-6-2-1-3-18(28)26-13)7-16(32-19)20(30)27-14-8-15(23)21(31)29(10-14)11-17(24)25/h8,10,12-13,16-19,26H,1-3,6-7,9,11H2,(H,27,30).
What are the key properties of 4-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-2-yl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide?
4-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-2-yl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide has a molecular weight of 488.96 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-2-yl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide is sourced from PubChem (CID 166024019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).