methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C184H215Cl3F14N32O28 — CID 159947047

IUPACmethyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(N5CCN(C(=O)C(C)(C)C)C[C@H]5C)nc4)c(F)c3OC(F)(F)F)cc2)c(Cl)[nH]1)C1CCOCC1.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3c(Cl)cc(C(=O)Nc4ccc(N5CCN(C(=O)C(C)(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C1CCOCC1.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(C(=O)Nc4ccc(N5CCN(C(=O)C(C)(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C1CCOCC1.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)Nc4ccc(N5CCN(C(=O)C(C)(C)C)C[C@H]5C)nc4)c(F)c3OC(F)(F)F)cc2)[nH]1)C1CCOCC1
InChIInChI=1S/C46H53ClF4N8O7.2C46H54ClF3N8O7.C46H54F4N8O7/c1-25-21-33(59(23-25)42(61)37(55-44(63)64-6)29-15-19-65-20-16-29)40-54-36(39(47)56-40)28-9-7-27(8-10-28)31-12-13-32(35(48)38(31)66-46(49,50)51)41(60)53-30-11-14-34(52-22-30)58-18-17-57(24-26(58)2)43(62)45(3,4)5;1-26-19-35(58(24-26)42(60)39(55-44(62)63-6)30-13-17-64-18-14-30)40-52-23-34(54-40)28-7-9-29(10-8-28)38-33(47)20-31(21-36(38)65-46(48,49)50)41(59)53-32-11-12-37(51-22-32)57-16-15-56(25-27(57)2)43(61)45(3,4)5;1-26-19-36(58(24-26)42(60)39(55-44(62)63-6)30-13-17-64-18-14-30)40-52-23-35(54-40)29-9-7-28(8-10-29)32-20-34(47)33(21-37(32)65-46(48,49)50)41(59)53-31-11-12-38(51-22-31)57-16-15-56(25-27(57)2)43(61)45(3,4)5;1-26-21-35(58(24-26)42(60)38(55-44(62)63-6)30-15-19-64-20-16-30)40-52-23-34(54-40)29-9-7-28(8-10-29)32-12-13-33(37(47)39(32)65-46(48,49)50)41(59)53-31-11-14-36(51-22-31)57-18-17-56(25-27(57)2)43(61)45(3,4)5/h7-14,22,25-26,29,33,37H,15-21,23-24H2,1-6H3,(H,53,60)(H,54,56)(H,55,63);7-12,20-23,26-27,30,35,39H,13-19,24-25H2,1-6H3,(H,52,54)(H,53,59)(H,55,62);7-12,20-23,26-27,30,36,39H,13-19,24-25H2,1-6H3,(H,52,54)(H,53,59)(H,55,62);7-14,22-23,26-27,30,35,38H,15-21,24-25H2,1-6H3,(H,52,54)(H,53,59)(H,55,62)/t25-,26+,33-,37-;26-,27+,35-,39-;26-,27+,36-,39-;26-,27+,35-,38-/m0000/s1
InChIKeyOBPWSOZTHNKEIM-OQZQIGLDSA-N
MW3695.27 g/mol
LogP31.97
Rot. Bonds40

About methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 159947047) has the molecular formula C184H215Cl3F14N32O28 and a molecular weight of 3695.27 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID159947047
Molecular FormulaC184H215Cl3F14N32O28
Molecular Weight3695.27 g/mol
Exact Mass3691.52
IUPAC Namemethyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(N5CCN(C(=O)C(C)(C)C)C[C@H]5C)nc4)c(F)c3OC(F)(F)F)cc2)c(Cl)[nH]1)C1CCOCC1.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3c(Cl)cc(C(=O)Nc4ccc(N5CCN(C(=O)C(C)(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C1CCOCC1.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(C(=O)Nc4ccc(N5CCN(C(=O)C(C)(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C1CCOCC1.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)Nc4ccc(N5CCN(C(=O)C(C)(C)C)C[C@H]5C)nc4)c(F)c3OC(F)(F)F)cc2)[nH]1)C1CCOCC1
InChIInChI=1S/C46H53ClF4N8O7.2C46H54ClF3N8O7.C46H54F4N8O7/c1-25-21-33(59(23-25)42(61)37(55-44(63)64-6)29-15-19-65-20-16-29)40-54-36(39(47)56-40)28-9-7-27(8-10-28)31-12-13-32(35(48)38(31)66-46(49,50)51)41(60)53-30-11-14-34(52-22-30)58-18-17-57(24-26(58)2)43(62)45(3,4)5;1-26-19-35(58(24-26)42(60)39(55-44(62)63-6)30-13-17-64-18-14-30)40-52-23-34(54-40)28-7-9-29(10-8-28)38-33(47)20-31(21-36(38)65-46(48,49)50)41(59)53-32-11-12-37(51-22-32)57-16-15-56(25-27(57)2)43(61)45(3,4)5;1-26-19-36(58(24-26)42(60)39(55-44(62)63-6)30-13-17-64-18-14-30)40-52-23-35(54-40)29-9-7-28(8-10-29)32-20-34(47)33(21-37(32)65-46(48,49)50)41(59)53-31-11-12-38(51-22-31)57-16-15-56(25-27(57)2)43(61)45(3,4)5;1-26-21-35(58(24-26)42(60)38(55-44(62)63-6)30-15-19-64-20-16-30)40-52-23-34(54-40)29-9-7-28(8-10-29)32-12-13-33(37(47)39(32)65-46(48,49)50)41(59)53-31-11-14-36(51-22-31)57-18-17-56(25-27(57)2)43(61)45(3,4)5/h7-14,22,25-26,29,33,37H,15-21,23-24H2,1-6H3,(H,53,60)(H,54,56)(H,55,63);7-12,20-23,26-27,30,35,39H,13-19,24-25H2,1-6H3,(H,52,54)(H,53,59)(H,55,62);7-12,20-23,26-27,30,36,39H,13-19,24-25H2,1-6H3,(H,52,54)(H,53,59)(H,55,62);7-14,22-23,26-27,30,35,38H,15-21,24-25H2,1-6H3,(H,52,54)(H,53,59)(H,55,62)/t25-,26+,33-,37-;26-,27+,35-,39-;26-,27+,36-,39-;26-,27+,35-,38-/m0000/s1
InChIKeyOBPWSOZTHNKEIM-OQZQIGLDSA-N
XLogP31.97
TPSA685.28 Ų
H-Bond Donors12
H-Bond Acceptors40
Rotatable Bonds40
Heavy Atoms261
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003695.27
LogP ≤ 531.97
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1040

Analyze methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 159947047) is methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(N5CCN(C(=O)C(C)(C)C)C[C@H]5C)nc4)c(F)c3OC(F)(F)F)cc2)c(Cl)[nH]1)C1CCOCC1.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3c(Cl)cc(C(=O)Nc4ccc(N5CCN(C(=O)C(C)(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C1CCOCC1.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(C(=O)Nc4ccc(N5CCN(C(=O)C(C)(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C1CCOCC1.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)Nc4ccc(N5CCN(C(=O)C(C)(C)C)C[C@H]5C)nc4)c(F)c3OC(F)(F)F)cc2)[nH]1)C1CCOCC1.
What is the InChIKey of methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is OBPWSOZTHNKEIM-OQZQIGLDSA-N. The full InChI is InChI=1S/C46H53ClF4N8O7.2C46H54ClF3N8O7.C46H54F4N8O7/c1-25-21-33(59(23-25)42(61)37(55-44(63)64-6)29-15-19-65-20-16-29)40-54-36(39(47)56-40)28-9-7-27(8-10-28)31-12-13-32(35(48)38(31)66-46(49,50)51)41(60)53-30-11-14-34(52-22-30)58-18-17-57(24-26(58)2)43(62)45(3,4)5;1-26-19-35(58(24-26)42(60)39(55-44(62)63-6)30-13-17-64-18-14-30)40-52-23-34(54-40)28-7-9-29(10-8-28)38-33(47)20-31(21-36(38)65-46(48,49)50)41(59)53-32-11-12-37(51-22-32)57-16-15-56(25-27(57)2)43(61)45(3,4)5;1-26-19-36(58(24-26)42(60)39(55-44(62)63-6)30-13-17-64-18-14-30)40-52-23-35(54-40)29-9-7-28(8-10-29)32-20-34(47)33(21-37(32)65-46(48,49)50)41(59)53-31-11-12-38(51-22-31)57-16-15-56(25-27(57)2)43(61)45(3,4)5;1-26-21-35(58(24-26)42(60)38(55-44(62)63-6)30-15-19-64-20-16-30)40-52-23-34(54-40)29-9-7-28(8-10-29)32-12-13-33(37(47)39(32)65-46(48,49)50)41(59)53-31-11-14-36(51-22-31)57-18-17-56(25-27(57)2)43(61)45(3,4)5/h7-14,22,25-26,29,33,37H,15-21,23-24H2,1-6H3,(H,53,60)(H,54,56)(H,55,63);7-12,20-23,26-27,30,35,39H,13-19,24-25H2,1-6H3,(H,52,54)(H,53,59)(H,55,62);7-12,20-23,26-27,30,36,39H,13-19,24-25H2,1-6H3,(H,52,54)(H,53,59)(H,55,62);7-14,22-23,26-27,30,35,38H,15-21,24-25H2,1-6H3,(H,52,54)(H,53,59)(H,55,62)/t25-,26+,33-,37-;26-,27+,35-,39-;26-,27+,36-,39-;26-,27+,35-,38-/m0000/s1.
What are the key properties of methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 3695.27 g/mol, XLogP of 31.97, 40 rotatable bonds, 12 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 159947047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).