methyl N-[(1S)-2-[(2S,4S)-2-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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-[4-[4-[5-chloro-4-[[6-[(2R)-4-(3-hydroxy-2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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

C186H220Cl3F13N32O31 — CID 159148990

IUPACmethyl N-[(1S)-2-[(2S,4S)-2-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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-[4-[4-[5-chloro-4-[[6-[(2R)-4-(3-hydroxy-2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)C(C)(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)c(CO)[nH]1)C1CCOCC1.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)C(C)(C)CO)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)c(CO)[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(-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/C47H56ClF3N8O9.C47H56ClF3N8O8.C46H54ClF3N8O7.C46H54F4N8O7/c1-26-18-36(59(22-26)43(63)40(56-45(65)66-5)30-12-16-67-17-13-30)41-53-35(24-60)39(55-41)29-8-6-28(7-9-29)32-19-33(48)34(20-37(32)68-47(49,50)51)54-42(62)31-10-11-38(52-21-31)58-15-14-57(23-27(58)2)44(64)46(3,4)25-61;1-26-19-36(59(23-26)43(62)40(56-45(64)65-6)30-13-17-66-18-14-30)41-53-35(25-60)39(55-41)29-9-7-28(8-10-29)32-20-33(48)34(21-37(32)67-47(49,50)51)54-42(61)31-11-12-38(52-22-31)58-16-15-57(24-27(58)2)44(63)46(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;1-26-21-35(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/h6-11,19-21,26-27,30,36,40,60-61H,12-18,22-25H2,1-5H3,(H,53,55)(H,54,62)(H,56,65);7-12,20-22,26-27,30,36,40,60H,13-19,23-25H2,1-6H3,(H,53,55)(H,54,61)(H,56,64);7-12,20-23,26-27,30,35,39H,13-19,24-25H2,1-6H3,(H,52,54)(H,53,59)(H,55,62);7-14,22-23,26-27,30,35,38H,15-21,24-25H2,1-6H3,(H,52,54)(H,53,59)(H,55,62)/t2*26-,27+,36-,40-;26-,27+,35-,39-;26-,27+,35-,38-/m0000/s1
InChIKeyKJASIKXJZYJUHB-OWBWRPDKSA-N
MW3753.33 g/mol
LogP29.79
Rot. Bonds44

About methyl N-[(1S)-2-[(2S,4S)-2-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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-[4-[4-[5-chloro-4-[[6-[(2R)-4-(3-hydroxy-2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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-[4-[4-[5-chloro-4-[[6-[(2R)-4-(3-hydroxy-2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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 159148990) has the molecular formula C186H220Cl3F13N32O31 and a molecular weight of 3753.33 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S,4S)-2-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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-[4-[4-[5-chloro-4-[[6-[(2R)-4-(3-hydroxy-2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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-[4-[4-[5-chloro-4-[[6-[(2R)-4-(3-hydroxy-2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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 CID159148990
Molecular FormulaC186H220Cl3F13N32O31
Molecular Weight3753.33 g/mol
Exact Mass3749.55
IUPAC Namemethyl N-[(1S)-2-[(2S,4S)-2-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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-[4-[4-[5-chloro-4-[[6-[(2R)-4-(3-hydroxy-2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)C(C)(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)c(CO)[nH]1)C1CCOCC1.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)C(C)(C)CO)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)c(CO)[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(-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/C47H56ClF3N8O9.C47H56ClF3N8O8.C46H54ClF3N8O7.C46H54F4N8O7/c1-26-18-36(59(22-26)43(63)40(56-45(65)66-5)30-12-16-67-17-13-30)41-53-35(24-60)39(55-41)29-8-6-28(7-9-29)32-19-33(48)34(20-37(32)68-47(49,50)51)54-42(62)31-10-11-38(52-21-31)58-15-14-57(23-27(58)2)44(64)46(3,4)25-61;1-26-19-36(59(23-26)43(62)40(56-45(64)65-6)30-13-17-66-18-14-30)41-53-35(25-60)39(55-41)29-9-7-28(8-10-29)32-20-33(48)34(21-37(32)67-47(49,50)51)54-42(61)31-11-12-38(52-22-31)58-16-15-57(24-27(58)2)44(63)46(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;1-26-21-35(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/h6-11,19-21,26-27,30,36,40,60-61H,12-18,22-25H2,1-5H3,(H,53,55)(H,54,62)(H,56,65);7-12,20-22,26-27,30,36,40,60H,13-19,23-25H2,1-6H3,(H,53,55)(H,54,61)(H,56,64);7-12,20-23,26-27,30,35,39H,13-19,24-25H2,1-6H3,(H,52,54)(H,53,59)(H,55,62);7-14,22-23,26-27,30,35,38H,15-21,24-25H2,1-6H3,(H,52,54)(H,53,59)(H,55,62)/t2*26-,27+,36-,40-;26-,27+,35-,39-;26-,27+,35-,38-/m0000/s1
InChIKeyKJASIKXJZYJUHB-OWBWRPDKSA-N
XLogP29.79
TPSA745.97 Ų
H-Bond Donors15
H-Bond Acceptors43
Rotatable Bonds44
Heavy Atoms265
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003753.33
LogP ≤ 529.79
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1043

Analyze methyl N-[(1S)-2-[(2S,4S)-2-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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-[4-[4-[5-chloro-4-[[6-[(2R)-4-(3-hydroxy-2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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-[4-[4-[5-chloro-4-[[6-[(2R)-4-(3-hydroxy-2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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-[4-[4-[5-chloro-4-[[6-[(2R)-4-(3-hydroxy-2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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 159148990) is methyl N-[(1S)-2-[(2S,4S)-2-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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-[4-[4-[5-chloro-4-[[6-[(2R)-4-(3-hydroxy-2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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-[4-[4-[5-chloro-4-[[6-[(2R)-4-(3-hydroxy-2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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-[4-[4-[5-chloro-4-[[6-[(2R)-4-(3-hydroxy-2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)C(C)(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)c(CO)[nH]1)C1CCOCC1.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)C(C)(C)CO)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)c(CO)[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(-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-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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-[4-[4-[5-chloro-4-[[6-[(2R)-4-(3-hydroxy-2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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 KJASIKXJZYJUHB-OWBWRPDKSA-N. The full InChI is InChI=1S/C47H56ClF3N8O9.C47H56ClF3N8O8.C46H54ClF3N8O7.C46H54F4N8O7/c1-26-18-36(59(22-26)43(63)40(56-45(65)66-5)30-12-16-67-17-13-30)41-53-35(24-60)39(55-41)29-8-6-28(7-9-29)32-19-33(48)34(20-37(32)68-47(49,50)51)54-42(62)31-10-11-38(52-21-31)58-15-14-57(23-27(58)2)44(64)46(3,4)25-61;1-26-19-36(59(23-26)43(62)40(56-45(64)65-6)30-13-17-66-18-14-30)41-53-35(25-60)39(55-41)29-9-7-28(8-10-29)32-20-33(48)34(21-37(32)67-47(49,50)51)54-42(61)31-11-12-38(52-22-31)58-16-15-57(24-27(58)2)44(63)46(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;1-26-21-35(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/h6-11,19-21,26-27,30,36,40,60-61H,12-18,22-25H2,1-5H3,(H,53,55)(H,54,62)(H,56,65);7-12,20-22,26-27,30,36,40,60H,13-19,23-25H2,1-6H3,(H,53,55)(H,54,61)(H,56,64);7-12,20-23,26-27,30,35,39H,13-19,24-25H2,1-6H3,(H,52,54)(H,53,59)(H,55,62);7-14,22-23,26-27,30,35,38H,15-21,24-25H2,1-6H3,(H,52,54)(H,53,59)(H,55,62)/t2*26-,27+,36-,40-;26-,27+,35-,39-;26-,27+,35-,38-/m0000/s1.
What are the key properties of methyl N-[(1S)-2-[(2S,4S)-2-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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-[4-[4-[5-chloro-4-[[6-[(2R)-4-(3-hydroxy-2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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-[4-[4-[5-chloro-4-[[6-[(2R)-4-(3-hydroxy-2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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 3753.33 g/mol, XLogP of 29.79, 44 rotatable bonds, 15 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[(2S,4S)-2-[4-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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-[4-[4-[5-chloro-4-[[6-[(2R)-4-(3-hydroxy-2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)-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 159148990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).