tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

C36H47ClFN5O6S — CID 139399908

IUPACtert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N(C)CCC[C@@H]4CN(C(=O)OC(C)(C)C)C(C)(C)C4)n3)c(Cl)n2)c1
InChIInChI=1S/C36H47ClFN5O6S/c1-23(2)22-48-27-18-25(17-26(38)19-27)29-15-14-28(32(37)39-29)33(44)41-50(46,47)31-13-9-12-30(40-31)42(8)16-10-11-24-20-36(6,7)43(21-24)34(45)49-35(3,4)5/h9,12-15,17-19,23-24H,10-11,16,20-22H2,1-8H3,(H,41,44)/t24-/m0/s1
InChIKeyVLXLZFRYQUCXGP-DEOSSOPVSA-N
MW732.32 g/mol
LogP7.34
Rot. Bonds12

About tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139399908) has the molecular formula C36H47ClFN5O6S and a molecular weight of 732.32 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID139399908
Molecular FormulaC36H47ClFN5O6S
Molecular Weight732.32 g/mol
Exact Mass731.29
IUPAC Nametert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N(C)CCC[C@@H]4CN(C(=O)OC(C)(C)C)C(C)(C)C4)n3)c(Cl)n2)c1
InChIInChI=1S/C36H47ClFN5O6S/c1-23(2)22-48-27-18-25(17-26(38)19-27)29-15-14-28(32(37)39-29)33(44)41-50(46,47)31-13-9-12-30(40-31)42(8)16-10-11-24-20-36(6,7)43(21-24)34(45)49-35(3,4)5/h9,12-15,17-19,23-24H,10-11,16,20-22H2,1-8H3,(H,41,44)/t24-/m0/s1
InChIKeyVLXLZFRYQUCXGP-DEOSSOPVSA-N
XLogP7.34
TPSA131.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.32
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 139399908) is tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N(C)CCC[C@@H]4CN(C(=O)OC(C)(C)C)C(C)(C)C4)n3)c(Cl)n2)c1.
What is the InChIKey of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is VLXLZFRYQUCXGP-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H47ClFN5O6S/c1-23(2)22-48-27-18-25(17-26(38)19-27)29-15-14-28(32(37)39-29)33(44)41-50(46,47)31-13-9-12-30(40-31)42(8)16-10-11-24-20-36(6,7)43(21-24)34(45)49-35(3,4)5/h9,12-15,17-19,23-24H,10-11,16,20-22H2,1-8H3,(H,41,44)/t24-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 732.32 g/mol, XLogP of 7.34, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139399908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).