tert-butyl 4-[4-[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylate

C35H44ClF3N6O6S — CID 139388986

IUPACtert-butyl 4-[4-[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCCCc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C
InChIInChI=1S/C35H44ClF3N6O6S/c1-32(2,3)51-31(47)44-22-23(21-33(44,4)5)9-6-7-10-24-11-8-12-28(40-24)52(48,49)43-30(46)25-13-14-26(41-29(25)36)45-19-15-27(42-45)50-20-18-34(16-17-34)35(37,38)39/h8,11-15,19,23H,6-7,9-10,16-18,20-22H2,1-5H3,(H,43,46)
InChIKeyUVLLFWMXPRGXBR-UHFFFAOYSA-N
MW769.29 g/mol
LogP7.29
Rot. Bonds13

About tert-butyl 4-[4-[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 4-[4-[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139388986) has the molecular formula C35H44ClF3N6O6S and a molecular weight of 769.29 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID139388986
Molecular FormulaC35H44ClF3N6O6S
Molecular Weight769.29 g/mol
Exact Mass768.27
IUPAC Nametert-butyl 4-[4-[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCCCc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C
InChIInChI=1S/C35H44ClF3N6O6S/c1-32(2,3)51-31(47)44-22-23(21-33(44,4)5)9-6-7-10-24-11-8-12-28(40-24)52(48,49)43-30(46)25-13-14-26(41-29(25)36)45-19-15-27(42-45)50-20-18-34(16-17-34)35(37,38)39/h8,11-15,19,23H,6-7,9-10,16-18,20-22H2,1-5H3,(H,43,46)
InChIKeyUVLLFWMXPRGXBR-UHFFFAOYSA-N
XLogP7.29
TPSA145.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.29
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 139388986) is tert-butyl 4-[4-[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCCCc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C.
What is the InChIKey of tert-butyl 4-[4-[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is UVLLFWMXPRGXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClF3N6O6S/c1-32(2,3)51-31(47)44-22-23(21-33(44,4)5)9-6-7-10-24-11-8-12-28(40-24)52(48,49)43-30(46)25-13-14-26(41-29(25)36)45-19-15-27(42-45)50-20-18-34(16-17-34)35(37,38)39/h8,11-15,19,23H,6-7,9-10,16-18,20-22H2,1-5H3,(H,43,46).
What are the key properties of tert-butyl 4-[4-[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl 4-[4-[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 769.29 g/mol, XLogP of 7.29, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139388986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).