tert-butyl 5-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

C34H42ClF3N6O7S — CID 139388943

IUPACtert-butyl 5-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CCCOc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CCC1(C)C
InChIInChI=1S/C34H42ClF3N6O7S/c1-31(2,3)51-30(46)44-22(13-15-32(44,4)5)8-7-20-49-25-9-6-10-27(40-25)52(47,48)42-29(45)23-11-12-24(39-28(23)35)43-19-14-26(41-43)50-21-18-33(16-17-33)34(36,37)38/h6,9-12,14,19,22H,7-8,13,15-18,20-21H2,1-5H3,(H,42,45)
InChIKeyUESUWURPZFHQDP-UHFFFAOYSA-N
MW771.26 g/mol
LogP6.88
Rot. Bonds13

About tert-butyl 5-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 5-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139388943) has the molecular formula C34H42ClF3N6O7S and a molecular weight of 771.26 g/mol. Its IUPAC name is tert-butyl 5-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID139388943
Molecular FormulaC34H42ClF3N6O7S
Molecular Weight771.26 g/mol
Exact Mass770.25
IUPAC Nametert-butyl 5-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CCCOc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CCC1(C)C
InChIInChI=1S/C34H42ClF3N6O7S/c1-31(2,3)51-30(46)44-22(13-15-32(44,4)5)8-7-20-49-25-9-6-10-27(40-25)52(47,48)42-29(45)23-11-12-24(39-28(23)35)43-19-14-26(41-43)50-21-18-33(16-17-33)34(36,37)38/h6,9-12,14,19,22H,7-8,13,15-18,20-21H2,1-5H3,(H,42,45)
InChIKeyUESUWURPZFHQDP-UHFFFAOYSA-N
XLogP6.88
TPSA154.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.26
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 5-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 139388943) is tert-butyl 5-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(CCCOc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CCC1(C)C.
What is the InChIKey of tert-butyl 5-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is UESUWURPZFHQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClF3N6O7S/c1-31(2,3)51-30(46)44-22(13-15-32(44,4)5)8-7-20-49-25-9-6-10-27(40-25)52(47,48)42-29(45)23-11-12-24(39-28(23)35)43-19-14-26(41-43)50-21-18-33(16-17-33)34(36,37)38/h6,9-12,14,19,22H,7-8,13,15-18,20-21H2,1-5H3,(H,42,45).
What are the key properties of tert-butyl 5-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl 5-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 771.26 g/mol, XLogP of 6.88, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139388943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).