tert-butyl 3-[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]azetidine-1-carboxylate

C21H19Cl3F2N2O4S — CID 177239616

IUPACtert-butyl 3-[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(Cl)c(Sc3cc(C(F)(F)Cl)[nH]c(=O)c3C=O)c2Cl)C1
InChIInChI=1S/C21H19Cl3F2N2O4S/c1-20(2,3)32-19(31)28-7-10(8-28)11-4-5-13(22)17(16(11)23)33-14-6-15(21(24,25)26)27-18(30)12(14)9-29/h4-6,9-10H,7-8H2,1-3H3,(H,27,30)
InChIKeyHHCCGFPFSXOUGW-UHFFFAOYSA-N
MW539.82 g/mol
LogP6.27
Rot. Bonds5

About tert-butyl 3-[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]azetidine-1-carboxylate

tert-butyl 3-[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]azetidine-1-carboxylate (PubChem CID 177239616) has the molecular formula C21H19Cl3F2N2O4S and a molecular weight of 539.82 g/mol. Its IUPAC name is tert-butyl 3-[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]azetidine-1-carboxylate
PubChem CID177239616
Molecular FormulaC21H19Cl3F2N2O4S
Molecular Weight539.82 g/mol
Exact Mass538.01
IUPAC Nametert-butyl 3-[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(Cl)c(Sc3cc(C(F)(F)Cl)[nH]c(=O)c3C=O)c2Cl)C1
InChIInChI=1S/C21H19Cl3F2N2O4S/c1-20(2,3)32-19(31)28-7-10(8-28)11-4-5-13(22)17(16(11)23)33-14-6-15(21(24,25)26)27-18(30)12(14)9-29/h4-6,9-10H,7-8H2,1-3H3,(H,27,30)
InChIKeyHHCCGFPFSXOUGW-UHFFFAOYSA-N
XLogP6.27
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.82
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238869
ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177239139
ethyl 4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate
CID 177239323
tert-butyl N-[[2,4-dichloro-3-[[3-formyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]carbamate
CID 177239035
tert-butyl 3-[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]azetidine-1-carboxylate;methanol
CID 177239615

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]azetidine-1-carboxylate (CID 177239616) is tert-butyl 3-[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(Cl)c(Sc3cc(C(F)(F)Cl)[nH]c(=O)c3C=O)c2Cl)C1.
What is the InChIKey of tert-butyl 3-[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]azetidine-1-carboxylate?
The InChIKey is HHCCGFPFSXOUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3F2N2O4S/c1-20(2,3)32-19(31)28-7-10(8-28)11-4-5-13(22)17(16(11)23)33-14-6-15(21(24,25)26)27-18(30)12(14)9-29/h4-6,9-10H,7-8H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl 3-[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]azetidine-1-carboxylate?
tert-butyl 3-[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]azetidine-1-carboxylate has a molecular weight of 539.82 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]azetidine-1-carboxylate is sourced from PubChem (CID 177239616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).