tert-butyl (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-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19-pentaene-4,21-dione

C188H225Cl3F15N35O30S5 — CID 159353133

IUPACtert-butyl (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-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19-pentaene-4,21-dione
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCCNc2cc(OCc3ccccc3)cc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cc(OCc3ccccc3)cc(S(N)(=O)=O)n2)CC1(C)C.CC1(C)C[C@@H]2CCCNc3cc(=O)cc([nH]3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cc(OCc4ccccc4)cc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CC1(C)C[C@H](CCCNc2cc(OCc3ccccc3)cc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CN1.O=C(O)c1ccc(-n2ccc(OCCCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C42H51ClF3N7O7S.C37H43ClF3N7O5S.C37H42F3N7O5S.C30H36F3N7O5S.C26H38N4O5S.C16H15ClF3N3O3/c1-39(2,3)60-38(55)52-26-29(25-40(52,4)5)13-9-20-47-32-23-30(59-27-28-11-7-6-8-12-28)24-35(48-32)61(56,57)51-37(54)31-14-15-33(49-36(31)43)53-21-16-34(50-53)58-22-10-17-41(18-19-41)42(44,45)46;1-35(2)22-26(23-43-35)10-6-17-42-29-20-27(53-24-25-8-4-3-5-9-25)21-32(44-29)54(50,51)47-34(49)28-11-12-30(45-33(28)38)48-18-13-31(46-48)52-19-7-14-36(15-16-36)37(39,40)41;1-35(2)22-26-10-6-17-41-29-20-27(52-24-25-8-4-3-5-9-25)21-32(42-29)53(49,50)45-34(48)28-11-12-30(43-33(28)46(35)23-26)47-18-13-31(44-47)51-19-7-14-36(15-16-36)37(38,39)40;1-28(2)17-19-5-3-12-34-22-15-20(41)16-25(35-22)46(43,44)38-27(42)21-6-7-23(36-26(21)39(28)18-19)40-13-8-24(37-40)45-14-4-9-29(10-11-29)30(31,32)33;1-25(2,3)35-24(31)30-17-20(16-26(30,4)5)12-9-13-28-22-14-21(15-23(29-22)36(27,32)33)34-18-19-10-7-6-8-11-19;17-13-10(14(24)25)2-3-11(21-13)23-8-4-12(22-23)26-9-1-5-15(6-7-15)16(18,19)20/h6-8,11-12,14-16,21,23-24,29H,9-10,13,17-20,22,25-27H2,1-5H3,(H,47,48)(H,51,54);3-5,8-9,11-13,18,20-21,26,43H,6-7,10,14-17,19,22-24H2,1-2H3,(H,42,44)(H,47,49);3-5,8-9,11-13,18,20-21,26H,6-7,10,14-17,19,22-24H2,1-2H3,(H,41,42)(H,45,48);6-8,13,15-16,19H,3-5,9-12,14,17-18H2,1-2H3,(H,38,42)(H2,34,35,41);6-8,10-11,14-15,20H,9,12-13,16-18H2,1-5H3,(H,28,29)(H2,27,32,33);2-4,8H,1,5-7,9H2,(H,24,25)/t29-;2*26-;19-;20-;/m00000./s1
InChIKeyLHOUHKMYZNUNEZ-FMMLWQEISA-N
MW4006.75 g/mol
LogP35.55
Rot. Bonds65

About tert-butyl (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-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19-pentaene-4,21-dione

tert-butyl (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-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19-pentaene-4,21-dione (PubChem CID 159353133) has the molecular formula C188H225Cl3F15N35O30S5 and a molecular weight of 4006.75 g/mol. Its IUPAC name is tert-butyl (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-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19-pentaene-4,21-dione.

Molecular Properties

Compound Nametert-butyl (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-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19-pentaene-4,21-dione
PubChem CID159353133
Molecular FormulaC188H225Cl3F15N35O30S5
Molecular Weight4006.75 g/mol
Exact Mass4002.46
IUPAC Nametert-butyl (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-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19-pentaene-4,21-dione
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCCNc2cc(OCc3ccccc3)cc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cc(OCc3ccccc3)cc(S(N)(=O)=O)n2)CC1(C)C.CC1(C)C[C@@H]2CCCNc3cc(=O)cc([nH]3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cc(OCc4ccccc4)cc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CC1(C)C[C@H](CCCNc2cc(OCc3ccccc3)cc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CN1.O=C(O)c1ccc(-n2ccc(OCCCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C42H51ClF3N7O7S.C37H43ClF3N7O5S.C37H42F3N7O5S.C30H36F3N7O5S.C26H38N4O5S.C16H15ClF3N3O3/c1-39(2,3)60-38(55)52-26-29(25-40(52,4)5)13-9-20-47-32-23-30(59-27-28-11-7-6-8-12-28)24-35(48-32)61(56,57)51-37(54)31-14-15-33(49-36(31)43)53-21-16-34(50-53)58-22-10-17-41(18-19-41)42(44,45)46;1-35(2)22-26(23-43-35)10-6-17-42-29-20-27(53-24-25-8-4-3-5-9-25)21-32(44-29)54(50,51)47-34(49)28-11-12-30(45-33(28)38)48-18-13-31(46-48)52-19-7-14-36(15-16-36)37(39,40)41;1-35(2)22-26-10-6-17-41-29-20-27(52-24-25-8-4-3-5-9-25)21-32(42-29)53(49,50)45-34(48)28-11-12-30(43-33(28)46(35)23-26)47-18-13-31(44-47)51-19-7-14-36(15-16-36)37(38,39)40;1-28(2)17-19-5-3-12-34-22-15-20(41)16-25(35-22)46(43,44)38-27(42)21-6-7-23(36-26(21)39(28)18-19)40-13-8-24(37-40)45-14-4-9-29(10-11-29)30(31,32)33;1-25(2,3)35-24(31)30-17-20(16-26(30,4)5)12-9-13-28-22-14-21(15-23(29-22)36(27,32)33)34-18-19-10-7-6-8-11-19;17-13-10(14(24)25)2-3-11(21-13)23-8-4-12(22-23)26-9-1-5-15(6-7-15)16(18,19)20/h6-8,11-12,14-16,21,23-24,29H,9-10,13,17-20,22,25-27H2,1-5H3,(H,47,48)(H,51,54);3-5,8-9,11-13,18,20-21,26,43H,6-7,10,14-17,19,22-24H2,1-2H3,(H,42,44)(H,47,49);3-5,8-9,11-13,18,20-21,26H,6-7,10,14-17,19,22-24H2,1-2H3,(H,41,42)(H,45,48);6-8,13,15-16,19H,3-5,9-12,14,17-18H2,1-2H3,(H,38,42)(H2,34,35,41);6-8,10-11,14-15,20H,9,12-13,16-18H2,1-5H3,(H,28,29)(H2,27,32,33);2-4,8H,1,5-7,9H2,(H,24,25)/t29-;2*26-;19-;20-;/m00000./s1
InChIKeyLHOUHKMYZNUNEZ-FMMLWQEISA-N
XLogP35.55
TPSA809.20 Ų
H-Bond Donors13
H-Bond Acceptors56
Rotatable Bonds65
Heavy Atoms276
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004006.75
LogP ≤ 535.55
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1056

Analyze tert-butyl (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-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19-pentaene-4,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (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-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19-pentaene-4,21-dione?
The IUPAC name of tert-butyl (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-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19-pentaene-4,21-dione (CID 159353133) is tert-butyl (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-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19-pentaene-4,21-dione.
What is the SMILES notation for tert-butyl (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-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19-pentaene-4,21-dione?
The canonical SMILES for tert-butyl (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-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19-pentaene-4,21-dione is CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cc(OCc3ccccc3)cc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cc(OCc3ccccc3)cc(S(N)(=O)=O)n2)CC1(C)C.CC1(C)C[C@@H]2CCCNc3cc(=O)cc([nH]3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cc(OCc4ccccc4)cc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CC1(C)C[C@H](CCCNc2cc(OCc3ccccc3)cc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CN1.O=C(O)c1ccc(-n2ccc(OCCCC3(C(F)(F)F)CC3)n2)nc1Cl.
What is the InChIKey of tert-butyl (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-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19-pentaene-4,21-dione?
The InChIKey is LHOUHKMYZNUNEZ-FMMLWQEISA-N. The full InChI is InChI=1S/C42H51ClF3N7O7S.C37H43ClF3N7O5S.C37H42F3N7O5S.C30H36F3N7O5S.C26H38N4O5S.C16H15ClF3N3O3/c1-39(2,3)60-38(55)52-26-29(25-40(52,4)5)13-9-20-47-32-23-30(59-27-28-11-7-6-8-12-28)24-35(48-32)61(56,57)51-37(54)31-14-15-33(49-36(31)43)53-21-16-34(50-53)58-22-10-17-41(18-19-41)42(44,45)46;1-35(2)22-26(23-43-35)10-6-17-42-29-20-27(53-24-25-8-4-3-5-9-25)21-32(44-29)54(50,51)47-34(49)28-11-12-30(45-33(28)38)48-18-13-31(46-48)52-19-7-14-36(15-16-36)37(39,40)41;1-35(2)22-26-10-6-17-41-29-20-27(52-24-25-8-4-3-5-9-25)21-32(42-29)53(49,50)45-34(48)28-11-12-30(43-33(28)46(35)23-26)47-18-13-31(44-47)51-19-7-14-36(15-16-36)37(38,39)40;1-28(2)17-19-5-3-12-34-22-15-20(41)16-25(35-22)46(43,44)38-27(42)21-6-7-23(36-26(21)39(28)18-19)40-13-8-24(37-40)45-14-4-9-29(10-11-29)30(31,32)33;1-25(2,3)35-24(31)30-17-20(16-26(30,4)5)12-9-13-28-22-14-21(15-23(29-22)36(27,32)33)34-18-19-10-7-6-8-11-19;17-13-10(14(24)25)2-3-11(21-13)23-8-4-12(22-23)26-9-1-5-15(6-7-15)16(18,19)20/h6-8,11-12,14-16,21,23-24,29H,9-10,13,17-20,22,25-27H2,1-5H3,(H,47,48)(H,51,54);3-5,8-9,11-13,18,20-21,26,43H,6-7,10,14-17,19,22-24H2,1-2H3,(H,42,44)(H,47,49);3-5,8-9,11-13,18,20-21,26H,6-7,10,14-17,19,22-24H2,1-2H3,(H,41,42)(H,45,48);6-8,13,15-16,19H,3-5,9-12,14,17-18H2,1-2H3,(H,38,42)(H2,34,35,41);6-8,10-11,14-15,20H,9,12-13,16-18H2,1-5H3,(H,28,29)(H2,27,32,33);2-4,8H,1,5-7,9H2,(H,24,25)/t29-;2*26-;19-;20-;/m00000./s1.
What are the key properties of tert-butyl (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-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19-pentaene-4,21-dione?
tert-butyl (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-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19-pentaene-4,21-dione has a molecular weight of 4006.75 g/mol, XLogP of 35.55, 65 rotatable bonds, 13 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (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-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-4-phenylmethoxy-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(14S)-12,12-dimethyl-2,2-dioxo-21-phenylmethoxy-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19-pentaene-4,21-dione is sourced from PubChem (CID 159353133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).