tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(5-methyl-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;methane

C71H96Cl2F6N14O13S2 — CID 157474037

IUPACtert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(5-methyl-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;methane
SMILESC.Cc1ccc(NCCCC2CN(C(=O)OC(C)(C)C)C(C)(C)C2)nc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.Cc1ccc(NCCCC2CN(C(=O)OC(C)(C)C)C(C)(C)C2)nc1S(N)(=O)=O.O=C(O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C35H45ClF3N7O6S.C20H34N4O4S.C15H13ClF3N3O3.CH4/c1-22-9-11-25(40-17-7-8-23-20-33(5,6)45(21-23)31(48)52-32(2,3)4)41-30(22)53(49,50)44-29(47)24-10-12-26(42-28(24)36)46-18-13-27(43-46)51-19-16-34(14-15-34)35(37,38)39;1-14-9-10-16(23-17(14)29(21,26)27)22-11-7-8-15-12-20(5,6)24(13-15)18(25)28-19(2,3)4;16-12-9(13(23)24)1-2-10(20-12)22-7-3-11(21-22)25-8-6-14(4-5-14)15(17,18)19;/h9-13,18,23H,7-8,14-17,19-21H2,1-6H3,(H,40,41)(H,44,47);9-10,15H,7-8,11-13H2,1-6H3,(H,22,23)(H2,21,26,27);1-3,7H,4-6,8H2,(H,23,24);1H4
InChIKeyBVJJMGZESYAYHC-UHFFFAOYSA-N
MW1602.66 g/mol
LogP14.71
Rot. Bonds25

About tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(5-methyl-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;methane

tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(5-methyl-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;methane (PubChem CID 157474037) has the molecular formula C71H96Cl2F6N14O13S2 and a molecular weight of 1602.66 g/mol. Its IUPAC name is tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(5-methyl-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;methane.

Molecular Properties

Compound Nametert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(5-methyl-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;methane
PubChem CID157474037
Molecular FormulaC71H96Cl2F6N14O13S2
Molecular Weight1602.66 g/mol
Exact Mass1600.60
IUPAC Nametert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(5-methyl-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;methane
SMILESC.Cc1ccc(NCCCC2CN(C(=O)OC(C)(C)C)C(C)(C)C2)nc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.Cc1ccc(NCCCC2CN(C(=O)OC(C)(C)C)C(C)(C)C2)nc1S(N)(=O)=O.O=C(O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C35H45ClF3N7O6S.C20H34N4O4S.C15H13ClF3N3O3.CH4/c1-22-9-11-25(40-17-7-8-23-20-33(5,6)45(21-23)31(48)52-32(2,3)4)41-30(22)53(49,50)44-29(47)24-10-12-26(42-28(24)36)46-18-13-27(43-46)51-19-16-34(14-15-34)35(37,38)39;1-14-9-10-16(23-17(14)29(21,26)27)22-11-7-8-15-12-20(5,6)24(13-15)18(25)28-19(2,3)4;16-12-9(13(23)24)1-2-10(20-12)22-7-3-11(21-22)25-8-6-14(4-5-14)15(17,18)19;/h9-13,18,23H,7-8,14-17,19-21H2,1-6H3,(H,40,41)(H,44,47);9-10,15H,7-8,11-13H2,1-6H3,(H,22,23)(H2,21,26,27);1-3,7H,4-6,8H2,(H,23,24);1H4
InChIKeyBVJJMGZESYAYHC-UHFFFAOYSA-N
XLogP14.71
TPSA349.50 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001602.66
LogP ≤ 514.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

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-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(5-methyl-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;methane with MolForge

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Related Compounds

2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 177857098
tert-butyl (4S)-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]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 153422408
(4S)-4-[3-[[6-[[2-chloro-6-[3-[3-[2-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 139388923
(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-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 139388939
Tert-butyl 5-[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 139388943
4-[2-[[6-[[2-Chloro-6-[3-[3-[2-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 139388968
4-[2-[[6-[[2-Chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyridin-2-yl]amino]ethyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 139388969
2-chloro-N-[6-[3-(5,5-dimethylpyrrolidin-3-yl)propyl-methylamino]pyridin-2-yl]sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
CID 139388974
Tert-butyl 4-[4-[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyridin-2-yl]butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139388986
4-[4-[[6-[[2-Chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]pyridin-3-yl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 139388994
Tert-butyl 4-[3-[[5-[[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 139389010

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(5-methyl-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;methane?
The IUPAC name of tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(5-methyl-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;methane (CID 157474037) is tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(5-methyl-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;methane.
What is the SMILES notation for tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(5-methyl-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;methane?
The canonical SMILES for tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(5-methyl-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;methane is C.Cc1ccc(NCCCC2CN(C(=O)OC(C)(C)C)C(C)(C)C2)nc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.Cc1ccc(NCCCC2CN(C(=O)OC(C)(C)C)C(C)(C)C2)nc1S(N)(=O)=O.O=C(O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.
What is the InChIKey of tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(5-methyl-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;methane?
The InChIKey is BVJJMGZESYAYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClF3N7O6S.C20H34N4O4S.C15H13ClF3N3O3.CH4/c1-22-9-11-25(40-17-7-8-23-20-33(5,6)45(21-23)31(48)52-32(2,3)4)41-30(22)53(49,50)44-29(47)24-10-12-26(42-28(24)36)46-18-13-27(43-46)51-19-16-34(14-15-34)35(37,38)39;1-14-9-10-16(23-17(14)29(21,26)27)22-11-7-8-15-12-20(5,6)24(13-15)18(25)28-19(2,3)4;16-12-9(13(23)24)1-2-10(20-12)22-7-3-11(21-22)25-8-6-14(4-5-14)15(17,18)19;/h9-13,18,23H,7-8,14-17,19-21H2,1-6H3,(H,40,41)(H,44,47);9-10,15H,7-8,11-13H2,1-6H3,(H,22,23)(H2,21,26,27);1-3,7H,4-6,8H2,(H,23,24);1H4.
What are the key properties of tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(5-methyl-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;methane?
tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(5-methyl-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;methane has a molecular weight of 1602.66 g/mol, XLogP of 14.71, 25 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-5-methyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(5-methyl-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;methane is sourced from PubChem (CID 157474037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).