methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C172H196F16N36O24 — CID 157290178

IUPACmethyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCNC(=O)N1CCN(c2ccc(C(=O)Nc3cc(OC(F)(F)F)c(-c4ccc(-c5cnc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3F)cn2)[C@H](C)C1.CNC(=O)N1C[C@@H](C)N(c2ccc(C(=O)Nc3cc(OC(F)(F)F)c(-c4ccc(-c5cnc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3F)cn2)C[C@@H]1C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3cc(F)c(NC(=O)c4ccc(N5CCN(C(=O)[C@H]6CC6(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3cc(F)c(NC(=O)c4ccc(N5C[C@H](C)N(C(=O)c6cnc[nH]6)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C
InChIInChI=1S/C45H52F4N8O6.C44H48F4N10O6.C42H49F4N9O6.C41H47F4N9O6/c1-24(2)38(54-43(61)62-7)42(60)57-22-25(3)16-35(57)39-51-21-34(52-39)28-10-8-27(9-11-28)30-17-32(46)33(18-36(30)63-45(47,48)49)53-40(58)29-12-13-37(50-20-29)56-15-14-55(23-26(56)4)41(59)31-19-44(31,5)6;1-23(2)38(55-43(62)63-6)42(61)58-19-24(3)13-35(58)39-51-18-33(53-39)28-9-7-27(8-10-28)30-14-31(45)32(15-36(30)64-44(46,47)48)54-40(59)29-11-12-37(50-16-29)56-20-26(5)57(21-25(56)4)41(60)34-17-49-22-52-34;1-22(2)36(52-41(59)60-7)39(57)55-19-23(3)14-33(55)37-49-18-32(50-37)27-10-8-26(9-11-27)29-15-30(43)31(16-34(29)61-42(44,45)46)51-38(56)28-12-13-35(48-17-28)53-20-25(5)54(21-24(53)4)40(58)47-6;1-22(2)35(51-40(58)59-6)38(56)54-20-23(3)15-32(54)36-48-19-31(49-36)26-9-7-25(8-10-26)28-16-29(42)30(17-33(28)60-41(43,44)45)50-37(55)27-11-12-34(47-18-27)53-14-13-52(21-24(53)4)39(57)46-5/h8-13,17-18,20-21,24-26,31,35,38H,14-16,19,22-23H2,1-7H3,(H,51,52)(H,53,58)(H,54,61);7-12,14-18,22-26,35,38H,13,19-21H2,1-6H3,(H,49,52)(H,51,53)(H,54,59)(H,55,62);8-13,15-18,22-25,33,36H,14,19-21H2,1-7H3,(H,47,58)(H,49,50)(H,51,56)(H,52,59);7-12,16-19,22-24,32,35H,13-15,20-21H2,1-6H3,(H,46,57)(H,48,49)(H,50,55)(H,51,58)/t25-,26+,31+,35-,38-;24-,25+,26-,35-,38-;23-,24+,25-,33-,36-;23-,24+,32-,35-/m0000/s1
InChIKeyBASAEBKNDQEXED-POVAWDRYSA-N
MW3455.66 g/mol
LogP28.51
Rot. Bonds42

About methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 157290178) has the molecular formula C172H196F16N36O24 and a molecular weight of 3455.66 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID157290178
Molecular FormulaC172H196F16N36O24
Molecular Weight3455.66 g/mol
Exact Mass3453.50
IUPAC Namemethyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCNC(=O)N1CCN(c2ccc(C(=O)Nc3cc(OC(F)(F)F)c(-c4ccc(-c5cnc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3F)cn2)[C@H](C)C1.CNC(=O)N1C[C@@H](C)N(c2ccc(C(=O)Nc3cc(OC(F)(F)F)c(-c4ccc(-c5cnc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3F)cn2)C[C@@H]1C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3cc(F)c(NC(=O)c4ccc(N5CCN(C(=O)[C@H]6CC6(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3cc(F)c(NC(=O)c4ccc(N5C[C@H](C)N(C(=O)c6cnc[nH]6)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C
InChIInChI=1S/C45H52F4N8O6.C44H48F4N10O6.C42H49F4N9O6.C41H47F4N9O6/c1-24(2)38(54-43(61)62-7)42(60)57-22-25(3)16-35(57)39-51-21-34(52-39)28-10-8-27(9-11-28)30-17-32(46)33(18-36(30)63-45(47,48)49)53-40(58)29-12-13-37(50-20-29)56-15-14-55(23-26(56)4)41(59)31-19-44(31,5)6;1-23(2)38(55-43(62)63-6)42(61)58-19-24(3)13-35(58)39-51-18-33(53-39)28-9-7-27(8-10-28)30-14-31(45)32(15-36(30)64-44(46,47)48)54-40(59)29-11-12-37(50-16-29)56-20-26(5)57(21-25(56)4)41(60)34-17-49-22-52-34;1-22(2)36(52-41(59)60-7)39(57)55-19-23(3)14-33(55)37-49-18-32(50-37)27-10-8-26(9-11-27)29-15-30(43)31(16-34(29)61-42(44,45)46)51-38(56)28-12-13-35(48-17-28)53-20-25(5)54(21-24(53)4)40(58)47-6;1-22(2)35(51-40(58)59-6)38(56)54-20-23(3)15-32(54)36-48-19-31(49-36)26-9-7-25(8-10-26)28-16-29(42)30(17-33(28)60-41(43,44)45)50-37(55)27-11-12-34(47-18-27)53-14-13-52(21-24(53)4)39(57)46-5/h8-13,17-18,20-21,24-26,31,35,38H,14-16,19,22-23H2,1-7H3,(H,51,52)(H,53,58)(H,54,61);7-12,14-18,22-26,35,38H,13,19-21H2,1-6H3,(H,49,52)(H,51,53)(H,54,59)(H,55,62);8-13,15-18,22-25,33,36H,14,19-21H2,1-7H3,(H,47,58)(H,49,50)(H,51,56)(H,52,59);7-12,16-19,22-24,32,35H,13-15,20-21H2,1-6H3,(H,46,57)(H,48,49)(H,50,55)(H,51,58)/t25-,26+,31+,35-,38-;24-,25+,26-,35-,38-;23-,24+,25-,33-,36-;23-,24+,32-,35-/m0000/s1
InChIKeyBASAEBKNDQEXED-POVAWDRYSA-N
XLogP28.51
TPSA701.10 Ų
H-Bond Donors15
H-Bond Acceptors37
Rotatable Bonds42
Heavy Atoms248
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003455.66
LogP ≤ 528.51
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1037

Analyze methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 157290178) is methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CNC(=O)N1CCN(c2ccc(C(=O)Nc3cc(OC(F)(F)F)c(-c4ccc(-c5cnc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3F)cn2)[C@H](C)C1.CNC(=O)N1C[C@@H](C)N(c2ccc(C(=O)Nc3cc(OC(F)(F)F)c(-c4ccc(-c5cnc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3F)cn2)C[C@@H]1C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3cc(F)c(NC(=O)c4ccc(N5CCN(C(=O)[C@H]6CC6(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3cc(F)c(NC(=O)c4ccc(N5C[C@H](C)N(C(=O)c6cnc[nH]6)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BASAEBKNDQEXED-POVAWDRYSA-N. The full InChI is InChI=1S/C45H52F4N8O6.C44H48F4N10O6.C42H49F4N9O6.C41H47F4N9O6/c1-24(2)38(54-43(61)62-7)42(60)57-22-25(3)16-35(57)39-51-21-34(52-39)28-10-8-27(9-11-28)30-17-32(46)33(18-36(30)63-45(47,48)49)53-40(58)29-12-13-37(50-20-29)56-15-14-55(23-26(56)4)41(59)31-19-44(31,5)6;1-23(2)38(55-43(62)63-6)42(61)58-19-24(3)13-35(58)39-51-18-33(53-39)28-9-7-27(8-10-28)30-14-31(45)32(15-36(30)64-44(46,47)48)54-40(59)29-11-12-37(50-16-29)56-20-26(5)57(21-25(56)4)41(60)34-17-49-22-52-34;1-22(2)36(52-41(59)60-7)39(57)55-19-23(3)14-33(55)37-49-18-32(50-37)27-10-8-26(9-11-27)29-15-30(43)31(16-34(29)61-42(44,45)46)51-38(56)28-12-13-35(48-17-28)53-20-25(5)54(21-24(53)4)40(58)47-6;1-22(2)35(51-40(58)59-6)38(56)54-20-23(3)15-32(54)36-48-19-31(49-36)26-9-7-25(8-10-26)28-16-29(42)30(17-33(28)60-41(43,44)45)50-37(55)27-11-12-34(47-18-27)53-14-13-52(21-24(53)4)39(57)46-5/h8-13,17-18,20-21,24-26,31,35,38H,14-16,19,22-23H2,1-7H3,(H,51,52)(H,53,58)(H,54,61);7-12,14-18,22-26,35,38H,13,19-21H2,1-6H3,(H,49,52)(H,51,53)(H,54,59)(H,55,62);8-13,15-18,22-25,33,36H,14,19-21H2,1-7H3,(H,47,58)(H,49,50)(H,51,56)(H,52,59);7-12,16-19,22-24,32,35H,13-15,20-21H2,1-6H3,(H,46,57)(H,48,49)(H,50,55)(H,51,58)/t25-,26+,31+,35-,38-;24-,25+,26-,35-,38-;23-,24+,25-,33-,36-;23-,24+,32-,35-/m0000/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 3455.66 g/mol, XLogP of 28.51, 42 rotatable bonds, 15 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 157290178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).