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

C35H45ClFN5O4S — CID 153335921

IUPACtert-butyl 4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NSc3cccc(NCCCC4CN(C(=O)OC(C)(C)C)C(C)(C)C4)n3)c(Cl)n2)c1
InChIInChI=1S/C35H45ClFN5O4S/c1-22(2)21-45-26-17-24(16-25(37)18-26)28-14-13-27(31(36)39-28)32(43)41-47-30-12-8-11-29(40-30)38-15-9-10-23-19-35(6,7)42(20-23)33(44)46-34(3,4)5/h8,11-14,16-18,22-23H,9-10,15,19-21H2,1-7H3,(H,38,40)(H,41,43)
InChIKeyZDTQMCHCSSBNOM-UHFFFAOYSA-N
MW686.29 g/mol
LogP8.64
Rot. Bonds12

About tert-butyl 4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]amino]sulfanyl-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]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 153335921) has the molecular formula C35H45ClFN5O4S and a molecular weight of 686.29 g/mol. Its IUPAC name is tert-butyl 4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]amino]sulfanyl-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]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID153335921
Molecular FormulaC35H45ClFN5O4S
Molecular Weight686.29 g/mol
Exact Mass685.29
IUPAC Nametert-butyl 4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NSc3cccc(NCCCC4CN(C(=O)OC(C)(C)C)C(C)(C)C4)n3)c(Cl)n2)c1
InChIInChI=1S/C35H45ClFN5O4S/c1-22(2)21-45-26-17-24(16-25(37)18-26)28-14-13-27(31(36)39-28)32(43)41-47-30-12-8-11-29(40-30)38-15-9-10-23-19-35(6,7)42(20-23)33(44)46-34(3,4)5/h8,11-14,16-18,22-23H,9-10,15,19-21H2,1-7H3,(H,38,40)(H,41,43)
InChIKeyZDTQMCHCSSBNOM-UHFFFAOYSA-N
XLogP8.64
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.29
LogP ≤ 58.64
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', '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]amino]sulfanyl-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]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 153335921) is tert-butyl 4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carbonyl]amino]sulfanyl-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]amino]sulfanyl-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]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NSc3cccc(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]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is ZDTQMCHCSSBNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClFN5O4S/c1-22(2)21-45-26-17-24(16-25(37)18-26)28-14-13-27(31(36)39-28)32(43)41-47-30-12-8-11-29(40-30)38-15-9-10-23-19-35(6,7)42(20-23)33(44)46-34(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]amino]sulfanyl-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]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 686.29 g/mol, XLogP of 8.64, 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]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 153335921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).