4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;6-tert-butyl-2-chloropyridine-3-carboxylic acid;4-[1-[3-[(6-tert-butylpyridine-3-carbonyl)sulfamoyl]anilino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-(tert-butylsulfinylamino)-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate;methyl 4-iodobenzoate

C201H253Cl3F16IN27O36S7 — CID 167549247

IUPAC4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;6-tert-butyl-2-chloropyridine-3-carboxylic acid;4-[1-[3-[(6-tert-butylpyridine-3-carbonyl)sulfamoyl]anilino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-(tert-butylsulfinylamino)-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate;methyl 4-iodobenzoate
SMILESCC(C)(C)c1ccc(C(=O)O)c(Cl)n1.CC1(C)C[C@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3)c2)c2ccc(C(=O)O)cc2)CN1.CC1(C)C[C@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3Cl)n2)c2ccc(C(=O)O)cc2)CN1.CC1(C)C[C@H](CCC=NS(=O)C(C)(C)C)CN1C(=O)C(F)(F)F.COC(=O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)NS(=O)C(C)(C)C)cc1.COC(=O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3Cl)n2)cc1.COC(=O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)Nc2cccc(S(N)(=O)=O)n2)cc1.COC(=O)c1ccc(C(N)CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)cc1.COC(=O)c1ccc(I)cc1.NS(=O)(=O)c1cccc(F)n1
InChIInChI=1S/C34H39ClF3N5O6S.C32H40N4O5S.C31H38ClN5O5S.C24H29F3N4O5S.C23H33F3N2O4S.C19H25F3N2O3.C15H25F3N2O2S.C10H12ClNO2.C8H7IO2.C5H5FN2O2S/c1-32(2,3)25-17-15-23(28(35)40-25)29(44)42-50(47,48)27-9-7-8-26(41-27)39-24(21-11-13-22(14-12-21)30(45)49-6)16-10-20-18-33(4,5)43(19-20)31(46)34(36,37)38;1-31(2,3)28-16-14-24(20-33-28)29(37)36-42(40,41)26-8-6-7-25(17-26)35-27(15-9-21-18-32(4,5)34-19-21)22-10-12-23(13-11-22)30(38)39;1-30(2,3)24-16-14-22(27(32)35-24)28(38)37-43(41,42)26-8-6-7-25(36-26)34-23(15-9-19-17-31(4,5)33-18-19)20-10-12-21(13-11-20)29(39)40;1-23(2)13-15(14-31(23)22(33)24(25,26)27)7-12-18(16-8-10-17(11-9-16)21(32)36-3)29-19-5-4-6-20(30-19)37(28,34)35;1-21(2,3)33(31)27-18(16-8-10-17(11-9-16)19(29)32-6)12-7-15-13-22(4,5)28(14-15)20(30)23(24,25)26;1-18(2)10-12(11-24(18)17(26)19(20,21)22)4-9-15(23)13-5-7-14(8-6-13)16(25)27-3;1-13(2,3)23(22)19-8-6-7-11-9-14(4,5)20(10-11)12(21)15(16,17)18;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7;1-11-8(10)6-2-4-7(9)5-3-6;6-4-2-1-3-5(8-4)11(7,9)10/h7-9,11-15,17,20,24H,10,16,18-19H2,1-6H3,(H,39,41)(H,42,44);6-8,10-14,16-17,20-21,27,34-35H,9,15,18-19H2,1-5H3,(H,36,37)(H,38,39);6-8,10-14,16,19,23,33H,9,15,17-18H2,1-5H3,(H,34,36)(H,37,38)(H,39,40);4-6,8-11,15,18H,7,12-14H2,1-3H3,(H,29,30)(H2,28,34,35);8-11,15,18,27H,7,12-14H2,1-6H3;5-8,12,15H,4,9-11,23H2,1-3H3;8,11H,6-7,9-10H2,1-5H3;4-5H,1-3H3,(H,13,14);2-5H,1H3;1-3H,(H2,7,9,10)/t20-,24?;21-,27?;19-,23?;15-,18?;15-,18?,33?;12-,15?;11-,23?;;;/m0000000.../s1
InChIKeyCETQRHZBZUMCQU-KYDKWLENSA-N
MW4385.09 g/mol
LogP37.32
Rot. Bonds57

About 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;6-tert-butyl-2-chloropyridine-3-carboxylic acid;4-[1-[3-[(6-tert-butylpyridine-3-carbonyl)sulfamoyl]anilino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-(tert-butylsulfinylamino)-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate;methyl 4-iodobenzoate

4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;6-tert-butyl-2-chloropyridine-3-carboxylic acid;4-[1-[3-[(6-tert-butylpyridine-3-carbonyl)sulfamoyl]anilino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-(tert-butylsulfinylamino)-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate;methyl 4-iodobenzoate (PubChem CID 167549247) has the molecular formula C201H253Cl3F16IN27O36S7 and a molecular weight of 4385.09 g/mol. Its IUPAC name is 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;6-tert-butyl-2-chloropyridine-3-carboxylic acid;4-[1-[3-[(6-tert-butylpyridine-3-carbonyl)sulfamoyl]anilino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-(tert-butylsulfinylamino)-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate;methyl 4-iodobenzoate.

Molecular Properties

Compound Name4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;6-tert-butyl-2-chloropyridine-3-carboxylic acid;4-[1-[3-[(6-tert-butylpyridine-3-carbonyl)sulfamoyl]anilino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-(tert-butylsulfinylamino)-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate;methyl 4-iodobenzoate
PubChem CID167549247
Molecular FormulaC201H253Cl3F16IN27O36S7
Molecular Weight4385.09 g/mol
Exact Mass4380.47
IUPAC Name4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;6-tert-butyl-2-chloropyridine-3-carboxylic acid;4-[1-[3-[(6-tert-butylpyridine-3-carbonyl)sulfamoyl]anilino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-(tert-butylsulfinylamino)-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate;methyl 4-iodobenzoate
SMILESCC(C)(C)c1ccc(C(=O)O)c(Cl)n1.CC1(C)C[C@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3)c2)c2ccc(C(=O)O)cc2)CN1.CC1(C)C[C@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3Cl)n2)c2ccc(C(=O)O)cc2)CN1.CC1(C)C[C@H](CCC=NS(=O)C(C)(C)C)CN1C(=O)C(F)(F)F.COC(=O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)NS(=O)C(C)(C)C)cc1.COC(=O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3Cl)n2)cc1.COC(=O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)Nc2cccc(S(N)(=O)=O)n2)cc1.COC(=O)c1ccc(C(N)CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)cc1.COC(=O)c1ccc(I)cc1.NS(=O)(=O)c1cccc(F)n1
InChIInChI=1S/C34H39ClF3N5O6S.C32H40N4O5S.C31H38ClN5O5S.C24H29F3N4O5S.C23H33F3N2O4S.C19H25F3N2O3.C15H25F3N2O2S.C10H12ClNO2.C8H7IO2.C5H5FN2O2S/c1-32(2,3)25-17-15-23(28(35)40-25)29(44)42-50(47,48)27-9-7-8-26(41-27)39-24(21-11-13-22(14-12-21)30(45)49-6)16-10-20-18-33(4,5)43(19-20)31(46)34(36,37)38;1-31(2,3)28-16-14-24(20-33-28)29(37)36-42(40,41)26-8-6-7-25(17-26)35-27(15-9-21-18-32(4,5)34-19-21)22-10-12-23(13-11-22)30(38)39;1-30(2,3)24-16-14-22(27(32)35-24)28(38)37-43(41,42)26-8-6-7-25(36-26)34-23(15-9-19-17-31(4,5)33-18-19)20-10-12-21(13-11-20)29(39)40;1-23(2)13-15(14-31(23)22(33)24(25,26)27)7-12-18(16-8-10-17(11-9-16)21(32)36-3)29-19-5-4-6-20(30-19)37(28,34)35;1-21(2,3)33(31)27-18(16-8-10-17(11-9-16)19(29)32-6)12-7-15-13-22(4,5)28(14-15)20(30)23(24,25)26;1-18(2)10-12(11-24(18)17(26)19(20,21)22)4-9-15(23)13-5-7-14(8-6-13)16(25)27-3;1-13(2,3)23(22)19-8-6-7-11-9-14(4,5)20(10-11)12(21)15(16,17)18;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7;1-11-8(10)6-2-4-7(9)5-3-6;6-4-2-1-3-5(8-4)11(7,9)10/h7-9,11-15,17,20,24H,10,16,18-19H2,1-6H3,(H,39,41)(H,42,44);6-8,10-14,16-17,20-21,27,34-35H,9,15,18-19H2,1-5H3,(H,36,37)(H,38,39);6-8,10-14,16,19,23,33H,9,15,17-18H2,1-5H3,(H,34,36)(H,37,38)(H,39,40);4-6,8-11,15,18H,7,12-14H2,1-3H3,(H,29,30)(H2,28,34,35);8-11,15,18,27H,7,12-14H2,1-6H3;5-8,12,15H,4,9-11,23H2,1-3H3;8,11H,6-7,9-10H2,1-5H3;4-5H,1-3H3,(H,13,14);2-5H,1H3;1-3H,(H2,7,9,10)/t20-,24?;21-,27?;19-,23?;15-,18?;15-,18?,33?;12-,15?;11-,23?;;;/m0000000.../s1
InChIKeyCETQRHZBZUMCQU-KYDKWLENSA-N
XLogP37.32
TPSA914.84 Ų
H-Bond Donors16
H-Bond Acceptors48
Rotatable Bonds57
Heavy Atoms291
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004385.09
LogP ≤ 537.32
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1048

Analyze 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;6-tert-butyl-2-chloropyridine-3-carboxylic acid;4-[1-[3-[(6-tert-butylpyridine-3-carbonyl)sulfamoyl]anilino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-(tert-butylsulfinylamino)-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate;methyl 4-iodobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;6-tert-butyl-2-chloropyridine-3-carboxylic acid;4-[1-[3-[(6-tert-butylpyridine-3-carbonyl)sulfamoyl]anilino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-(tert-butylsulfinylamino)-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate;methyl 4-iodobenzoate?
The IUPAC name of 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;6-tert-butyl-2-chloropyridine-3-carboxylic acid;4-[1-[3-[(6-tert-butylpyridine-3-carbonyl)sulfamoyl]anilino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-(tert-butylsulfinylamino)-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate;methyl 4-iodobenzoate (CID 167549247) is 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;6-tert-butyl-2-chloropyridine-3-carboxylic acid;4-[1-[3-[(6-tert-butylpyridine-3-carbonyl)sulfamoyl]anilino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-(tert-butylsulfinylamino)-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate;methyl 4-iodobenzoate.
What is the SMILES notation for 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;6-tert-butyl-2-chloropyridine-3-carboxylic acid;4-[1-[3-[(6-tert-butylpyridine-3-carbonyl)sulfamoyl]anilino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-(tert-butylsulfinylamino)-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate;methyl 4-iodobenzoate?
The canonical SMILES for 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;6-tert-butyl-2-chloropyridine-3-carboxylic acid;4-[1-[3-[(6-tert-butylpyridine-3-carbonyl)sulfamoyl]anilino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-(tert-butylsulfinylamino)-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate;methyl 4-iodobenzoate is CC(C)(C)c1ccc(C(=O)O)c(Cl)n1.CC1(C)C[C@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3)c2)c2ccc(C(=O)O)cc2)CN1.CC1(C)C[C@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3Cl)n2)c2ccc(C(=O)O)cc2)CN1.CC1(C)C[C@H](CCC=NS(=O)C(C)(C)C)CN1C(=O)C(F)(F)F.COC(=O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)NS(=O)C(C)(C)C)cc1.COC(=O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3Cl)n2)cc1.COC(=O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)Nc2cccc(S(N)(=O)=O)n2)cc1.COC(=O)c1ccc(C(N)CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)cc1.COC(=O)c1ccc(I)cc1.NS(=O)(=O)c1cccc(F)n1.
What is the InChIKey of 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;6-tert-butyl-2-chloropyridine-3-carboxylic acid;4-[1-[3-[(6-tert-butylpyridine-3-carbonyl)sulfamoyl]anilino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-(tert-butylsulfinylamino)-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate;methyl 4-iodobenzoate?
The InChIKey is CETQRHZBZUMCQU-KYDKWLENSA-N. The full InChI is InChI=1S/C34H39ClF3N5O6S.C32H40N4O5S.C31H38ClN5O5S.C24H29F3N4O5S.C23H33F3N2O4S.C19H25F3N2O3.C15H25F3N2O2S.C10H12ClNO2.C8H7IO2.C5H5FN2O2S/c1-32(2,3)25-17-15-23(28(35)40-25)29(44)42-50(47,48)27-9-7-8-26(41-27)39-24(21-11-13-22(14-12-21)30(45)49-6)16-10-20-18-33(4,5)43(19-20)31(46)34(36,37)38;1-31(2,3)28-16-14-24(20-33-28)29(37)36-42(40,41)26-8-6-7-25(17-26)35-27(15-9-21-18-32(4,5)34-19-21)22-10-12-23(13-11-22)30(38)39;1-30(2,3)24-16-14-22(27(32)35-24)28(38)37-43(41,42)26-8-6-7-25(36-26)34-23(15-9-19-17-31(4,5)33-18-19)20-10-12-21(13-11-20)29(39)40;1-23(2)13-15(14-31(23)22(33)24(25,26)27)7-12-18(16-8-10-17(11-9-16)21(32)36-3)29-19-5-4-6-20(30-19)37(28,34)35;1-21(2,3)33(31)27-18(16-8-10-17(11-9-16)19(29)32-6)12-7-15-13-22(4,5)28(14-15)20(30)23(24,25)26;1-18(2)10-12(11-24(18)17(26)19(20,21)22)4-9-15(23)13-5-7-14(8-6-13)16(25)27-3;1-13(2,3)23(22)19-8-6-7-11-9-14(4,5)20(10-11)12(21)15(16,17)18;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7;1-11-8(10)6-2-4-7(9)5-3-6;6-4-2-1-3-5(8-4)11(7,9)10/h7-9,11-15,17,20,24H,10,16,18-19H2,1-6H3,(H,39,41)(H,42,44);6-8,10-14,16-17,20-21,27,34-35H,9,15,18-19H2,1-5H3,(H,36,37)(H,38,39);6-8,10-14,16,19,23,33H,9,15,17-18H2,1-5H3,(H,34,36)(H,37,38)(H,39,40);4-6,8-11,15,18H,7,12-14H2,1-3H3,(H,29,30)(H2,28,34,35);8-11,15,18,27H,7,12-14H2,1-6H3;5-8,12,15H,4,9-11,23H2,1-3H3;8,11H,6-7,9-10H2,1-5H3;4-5H,1-3H3,(H,13,14);2-5H,1H3;1-3H,(H2,7,9,10)/t20-,24?;21-,27?;19-,23?;15-,18?;15-,18?,33?;12-,15?;11-,23?;;;/m0000000.../s1.
What are the key properties of 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;6-tert-butyl-2-chloropyridine-3-carboxylic acid;4-[1-[3-[(6-tert-butylpyridine-3-carbonyl)sulfamoyl]anilino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-(tert-butylsulfinylamino)-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate;methyl 4-iodobenzoate?
4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;6-tert-butyl-2-chloropyridine-3-carboxylic acid;4-[1-[3-[(6-tert-butylpyridine-3-carbonyl)sulfamoyl]anilino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-(tert-butylsulfinylamino)-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate;methyl 4-iodobenzoate has a molecular weight of 4385.09 g/mol, XLogP of 37.32, 57 rotatable bonds, 16 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;6-tert-butyl-2-chloropyridine-3-carboxylic acid;4-[1-[3-[(6-tert-butylpyridine-3-carbonyl)sulfamoyl]anilino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[1-(tert-butylsulfinylamino)-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate;methyl 4-iodobenzoate is sourced from PubChem (CID 167549247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).