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

C35H45ClFN5O5S — CID 139428573

IUPACtert-butyl 4-[3-[[6-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfinamoyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)c3cccc(NCCCC4CN(C(=O)OC(C)(C)C)C(C)(C)C4)n3)c(Cl)n2)c1
InChIInChI=1S/C35H45ClFN5O5S/c1-22(2)21-46-26-17-24(16-25(37)18-26)28-14-13-27(31(36)39-28)32(43)41-48(45)30-12-8-11-29(40-30)38-15-9-10-23-19-35(6,7)42(20-23)33(44)47-34(3,4)5/h8,11-14,16-18,22-23H,9-10,15,19-21H2,1-7H3,(H,38,40)(H,41,43)
InChIKeyCFSQFTFRXQFLHW-UHFFFAOYSA-N
MW702.29 g/mol
LogP7.65
Rot. Bonds12

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

tert-butyl 4-[3-[[6-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfinamoyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139428573) has the molecular formula C35H45ClFN5O5S and a molecular weight of 702.29 g/mol. Its IUPAC name is tert-butyl 4-[3-[[6-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfinamoyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[6-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfinamoyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID139428573
Molecular FormulaC35H45ClFN5O5S
Molecular Weight702.29 g/mol
Exact Mass701.28
IUPAC Nametert-butyl 4-[3-[[6-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfinamoyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)c3cccc(NCCCC4CN(C(=O)OC(C)(C)C)C(C)(C)C4)n3)c(Cl)n2)c1
InChIInChI=1S/C35H45ClFN5O5S/c1-22(2)21-46-26-17-24(16-25(37)18-26)28-14-13-27(31(36)39-28)32(43)41-48(45)30-12-8-11-29(40-30)38-15-9-10-23-19-35(6,7)42(20-23)33(44)47-34(3,4)5/h8,11-14,16-18,22-23H,9-10,15,19-21H2,1-7H3,(H,38,40)(H,41,43)
InChIKeyCFSQFTFRXQFLHW-UHFFFAOYSA-N
XLogP7.65
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.29
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[6-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfinamoyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[6-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfinamoyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 139428573) is tert-butyl 4-[3-[[6-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfinamoyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[6-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfinamoyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[6-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfinamoyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)c3cccc(NCCCC4CN(C(=O)OC(C)(C)C)C(C)(C)C4)n3)c(Cl)n2)c1.
What is the InChIKey of tert-butyl 4-[3-[[6-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfinamoyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is CFSQFTFRXQFLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClFN5O5S/c1-22(2)21-46-26-17-24(16-25(37)18-26)28-14-13-27(31(36)39-28)32(43)41-48(45)30-12-8-11-29(40-30)38-15-9-10-23-19-35(6,7)42(20-23)33(44)47-34(3,4)5/h8,11-14,16-18,22-23H,9-10,15,19-21H2,1-7H3,(H,38,40)(H,41,43).
What are the key properties of tert-butyl 4-[3-[[6-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfinamoyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl 4-[3-[[6-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfinamoyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 702.29 g/mol, XLogP of 7.65, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[6-[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]sulfinamoyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139428573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).