tert-butyl (4S)-4-[3-[[6-[[6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate

C82H120Cl2F6N14O15S2Si2 — CID 158029219

IUPACtert-butyl (4S)-4-[3-[[6-[[6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(O[Si](C)(C)C(C)(C)C)C5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(N)(=O)=O)n2)CC1(C)C.CC(C)(C)[Si](C)(C)OC(CCOc1ccn(-c2ccc(C(=O)O)c(Cl)n2)n1)C1(C(F)(F)F)CC1
InChIInChI=1S/C41H59ClF3N7O7SSi.C22H29ClF3N3O4Si.C19H32N4O4S/c1-37(2,3)58-36(54)51-26-27(25-39(51,7)8)13-12-22-46-30-14-11-15-33(47-30)60(55,56)50-35(53)28-16-17-31(48-34(28)42)52-23-18-32(49-52)57-24-19-29(40(20-21-40)41(43,44)45)59-61(9,10)38(4,5)6;1-20(2,3)34(4,5)33-15(21(10-11-21)22(24,25)26)9-13-32-17-8-12-29(28-17)16-7-6-14(19(30)31)18(23)27-16;1-18(2,3)27-17(24)23-13-14(12-19(23,4)5)8-7-11-21-15-9-6-10-16(22-15)28(20,25)26/h11,14-18,23,27,29H,12-13,19-22,24-26H2,1-10H3,(H,46,47)(H,50,53);6-8,12,15H,9-11,13H2,1-5H3,(H,30,31);6,9-10,14H,7-8,11-13H2,1-5H3,(H,21,22)(H2,20,25,26)/t27-,29?;;14-/m0.0/s1
InChIKeyFGZCGVJXYCZSHK-WLZWCLNGSA-N
MW1847.14 g/mol
LogP18.24
Rot. Bonds31

About tert-butyl (4S)-4-[3-[[6-[[6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate

tert-butyl (4S)-4-[3-[[6-[[6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate (PubChem CID 158029219) has the molecular formula C82H120Cl2F6N14O15S2Si2 and a molecular weight of 1847.14 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-[[6-[[6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[3-[[6-[[6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate
PubChem CID158029219
Molecular FormulaC82H120Cl2F6N14O15S2Si2
Molecular Weight1847.14 g/mol
Exact Mass1844.73
IUPAC Nametert-butyl (4S)-4-[3-[[6-[[6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(O[Si](C)(C)C(C)(C)C)C5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(N)(=O)=O)n2)CC1(C)C.CC(C)(C)[Si](C)(C)OC(CCOc1ccn(-c2ccc(C(=O)O)c(Cl)n2)n1)C1(C(F)(F)F)CC1
InChIInChI=1S/C41H59ClF3N7O7SSi.C22H29ClF3N3O4Si.C19H32N4O4S/c1-37(2,3)58-36(54)51-26-27(25-39(51,7)8)13-12-22-46-30-14-11-15-33(47-30)60(55,56)50-35(53)28-16-17-31(48-34(28)42)52-23-18-32(49-52)57-24-19-29(40(20-21-40)41(43,44)45)59-61(9,10)38(4,5)6;1-20(2,3)34(4,5)33-15(21(10-11-21)22(24,25)26)9-13-32-17-8-12-29(28-17)16-7-6-14(19(30)31)18(23)27-16;1-18(2,3)27-17(24)23-13-14(12-19(23,4)5)8-7-11-21-15-9-6-10-16(22-15)28(20,25)26/h11,14-18,23,27,29H,12-13,19-22,24-26H2,1-10H3,(H,46,47)(H,50,53);6-8,12,15H,9-11,13H2,1-5H3,(H,30,31);6,9-10,14H,7-8,11-13H2,1-5H3,(H,21,22)(H2,20,25,26)/t27-,29?;;14-/m0.0/s1
InChIKeyFGZCGVJXYCZSHK-WLZWCLNGSA-N
XLogP18.24
TPSA367.96 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds31
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001847.14
LogP ≤ 518.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-4-[3-[[6-[[6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

(4S)-4-[3-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 139388924
(4S)-4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methyl-2-pyridinyl]oxy]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 139389050
Tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyridin-2-yl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139389176
Tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-phenylmethoxypyridin-2-yl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139389200
4-[3-[6-[[2-Chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyridin-2-yl]oxypropyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 139389209
Tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methylpyridin-2-yl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139389318
Tert-butyl 4-[3-[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyridin-2-yl]oxypropyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139389321
(4S)-4-[3-[[6-[[2-chloro-6-[3-[2-hydroxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 139389468
4-[3-[[6-[[2-Chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 139389491
4-[3-[[6-[[2-Chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 139389564
(4S)-4-[3-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-4-phenylmethoxy-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 139389589
Tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyridin-2-yl]amino]-2,2-difluoropropyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139389726

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3-[[6-[[6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[3-[[6-[[6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate (CID 158029219) is tert-butyl (4S)-4-[3-[[6-[[6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[3-[[6-[[6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[3-[[6-[[6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(O[Si](C)(C)C(C)(C)C)C5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(N)(=O)=O)n2)CC1(C)C.CC(C)(C)[Si](C)(C)OC(CCOc1ccn(-c2ccc(C(=O)O)c(Cl)n2)n1)C1(C(F)(F)F)CC1.
What is the InChIKey of tert-butyl (4S)-4-[3-[[6-[[6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate?
The InChIKey is FGZCGVJXYCZSHK-WLZWCLNGSA-N. The full InChI is InChI=1S/C41H59ClF3N7O7SSi.C22H29ClF3N3O4Si.C19H32N4O4S/c1-37(2,3)58-36(54)51-26-27(25-39(51,7)8)13-12-22-46-30-14-11-15-33(47-30)60(55,56)50-35(53)28-16-17-31(48-34(28)42)52-23-18-32(49-52)57-24-19-29(40(20-21-40)41(43,44)45)59-61(9,10)38(4,5)6;1-20(2,3)34(4,5)33-15(21(10-11-21)22(24,25)26)9-13-32-17-8-12-29(28-17)16-7-6-14(19(30)31)18(23)27-16;1-18(2,3)27-17(24)23-13-14(12-19(23,4)5)8-7-11-21-15-9-6-10-16(22-15)28(20,25)26/h11,14-18,23,27,29H,12-13,19-22,24-26H2,1-10H3,(H,46,47)(H,50,53);6-8,12,15H,9-11,13H2,1-5H3,(H,30,31);6,9-10,14H,7-8,11-13H2,1-5H3,(H,21,22)(H2,20,25,26)/t27-,29?;;14-/m0.0/s1.
What are the key properties of tert-butyl (4S)-4-[3-[[6-[[6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate?
tert-butyl (4S)-4-[3-[[6-[[6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate has a molecular weight of 1847.14 g/mol, XLogP of 18.24, 31 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[3-[[6-[[6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158029219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).