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

C22H25ClF3N3O4S — CID 166024112

IUPACtert-butyl 3-[2-[2-chloro-5-[[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]carbamoyl]thiolan-3-yl]ethynyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#CC2CC(C(=O)Nc3cc(F)c(=O)n(CC(F)F)c3)SC2Cl)C1
InChIInChI=1S/C22H25ClF3N3O4S/c1-22(2,3)33-21(32)29-8-12(9-29)4-5-13-6-16(34-18(13)23)19(30)27-14-7-15(24)20(31)28(10-14)11-17(25)26/h7,10,12-13,16-18H,6,8-9,11H2,1-3H3,(H,27,30)
InChIKeySRPUAVCFOHPBNO-UHFFFAOYSA-N
MW519.97 g/mol
LogP3.75
Rot. Bonds4

About 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

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 (PubChem CID 166024112) has the molecular formula C22H25ClF3N3O4S and a molecular weight of 519.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-chloro-5-[[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]carbamoyl]thiolan-3-yl]ethynyl]azetidine-1-carboxylate
PubChem CID166024112
Molecular FormulaC22H25ClF3N3O4S
Molecular Weight519.97 g/mol
Exact Mass519.12
IUPAC Nametert-butyl 3-[2-[2-chloro-5-[[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]carbamoyl]thiolan-3-yl]ethynyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#CC2CC(C(=O)Nc3cc(F)c(=O)n(CC(F)F)c3)SC2Cl)C1
InChIInChI=1S/C22H25ClF3N3O4S/c1-22(2,3)33-21(32)29-8-12(9-29)4-5-13-6-16(34-18(13)23)19(30)27-14-7-15(24)20(31)28(10-14)11-17(25)26/h7,10,12-13,16-18H,6,8-9,11H2,1-3H3,(H,27,30)
InChIKeySRPUAVCFOHPBNO-UHFFFAOYSA-N
XLogP3.75
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.97
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
4-chloro-5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiolane-2-carboxamide
CID 166024139
5-acetamido-4-chloro-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]thiolane-2-carboxamide
CID 166024240
N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-3,4-dimethyl-5-(trifluoromethyl)-2,3-dihydrothiophene-2-carboxamide
CID 163987137
4-chloro-N-[1-(2,2-difluoroethyl)-5-(1,3-oxazolidin-5-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide
CID 166024279
4-chloro-N-[1-(2,2-difluoroethyl)-5-(1-methylimidazolidin-2-yl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiolane-2-carboxamide
CID 166024092
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-piperidin-3-ylethynyl)thiophene-2-carboxamide
CID 146323431
tert-butyl 3-[4-(2-aminoethyl)-2,5-difluoroanilino]azetidine-1-carboxylate
CID 164518041
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)ethynyl]thiophene-2-carboxamide
CID 146323436
4,5-dichloro-N-(1,5-dimethyl-6-oxo-3-pyridinyl)thiolane-2-carboxamide
CID 166024317
5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide
CID 146323401
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC(C#CC2CC(C(=O)Nc3cc(F)c(=O)n(CC(F)F)c3)SC2Cl)C1.
What is the InChIKey of 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?
The InChIKey is SRPUAVCFOHPBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N3O4S/c1-22(2,3)33-21(32)29-8-12(9-29)4-5-13-6-16(34-18(13)23)19(30)27-14-7-15(24)20(31)28(10-14)11-17(25)26/h7,10,12-13,16-18H,6,8-9,11H2,1-3H3,(H,27,30).
What are the key properties of 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?
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 has a molecular weight of 519.97 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166024112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).