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

C33H41ClF3N7O7S — CID 139389204

IUPACtert-butyl 4-[2-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C
InChIInChI=1S/C33H41ClF3N7O7S/c1-30(2,3)51-29(46)43-20-21(19-31(43,4)5)49-18-15-38-23-7-6-8-26(39-23)52(47,48)42-28(45)22-9-10-24(40-27(22)34)44-16-11-25(41-44)50-17-14-32(12-13-32)33(35,36)37/h6-11,16,21H,12-15,17-20H2,1-5H3,(H,38,39)(H,42,45)
InChIKeyGDHKCOUQFCZBLN-UHFFFAOYSA-N
MW772.25 g/mol
LogP5.76
Rot. Bonds13

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

tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139389204) has the molecular formula C33H41ClF3N7O7S and a molecular weight of 772.25 g/mol. Its IUPAC name is tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID139389204
Molecular FormulaC33H41ClF3N7O7S
Molecular Weight772.25 g/mol
Exact Mass771.24
IUPAC Nametert-butyl 4-[2-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C
InChIInChI=1S/C33H41ClF3N7O7S/c1-30(2,3)51-29(46)43-20-21(19-31(43,4)5)49-18-15-38-23-7-6-8-26(39-23)52(47,48)42-28(45)22-9-10-24(40-27(22)34)44-16-11-25(41-44)50-17-14-32(12-13-32)33(35,36)37/h6-11,16,21H,12-15,17-20H2,1-5H3,(H,38,39)(H,42,45)
InChIKeyGDHKCOUQFCZBLN-UHFFFAOYSA-N
XLogP5.76
TPSA166.87 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.25
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-[2-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-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-[2-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate (CID 139389204) is tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OCCNc2cccc(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-[2-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is GDHKCOUQFCZBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClF3N7O7S/c1-30(2,3)51-29(46)43-20-21(19-31(43,4)5)49-18-15-38-23-7-6-8-26(39-23)52(47,48)42-28(45)22-9-10-24(40-27(22)34)44-16-11-25(41-44)50-17-14-32(12-13-32)33(35,36)37/h6-11,16,21H,12-15,17-20H2,1-5H3,(H,38,39)(H,42,45).
What are the key properties of tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 772.25 g/mol, XLogP of 5.76, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139389204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).