About 4-[(1R)-1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid;(3S)-8-[2-amino-6-[(1R)-1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate
4-[(1R)-1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid;(3S)-8-[2-amino-6-[(1R)-1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate (PubChem CID 159354230) has the molecular formula C156H154Br2F12N28O24
and a molecular weight of 3192.90 g/mol. Its IUPAC name is 4-[(1R)-1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid;(3S)-8-[2-amino-6-[(1R)-1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate.
Frequently Asked Questions
What is the IUPAC name of 4-[(1R)-1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid;(3S)-8-[2-amino-6-[(1R)-1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate?
The IUPAC name of 4-[(1R)-1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid;(3S)-8-[2-amino-6-[(1R)-1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate (CID 159354230) is 4-[(1R)-1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid;(3S)-8-[2-amino-6-[(1R)-1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate.
What is the SMILES notation for 4-[(1R)-1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid;(3S)-8-[2-amino-6-[(1R)-1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate?
The canonical SMILES for 4-[(1R)-1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid;(3S)-8-[2-amino-6-[(1R)-1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate is COC(=O)c1ccc([C@@H](Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OCc3ccccc3)C4)nc(N)n2)C(F)(F)F)c(-n2ccc(C)n2)c1.Cc1ccn(-c2cc(Br)ccc2[C@@H](Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)O)N(C(=O)OCc3ccccc3)C4)nc(N)n2)C(F)(F)F)n1.Cc1ccn(-c2cc(Br)ccc2[C@@H](Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OCc3ccccc3)C4)nc(N)n2)C(F)(F)F)n1.Cc1ccn(-c2cc(C(=O)O)ccc2[C@@H](Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OCc3ccccc3)C4)nc(N)n2)C(F)(F)F)n1.
What is the InChIKey of 4-[(1R)-1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid;(3S)-8-[2-amino-6-[(1R)-1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate?
The InChIKey is LHSJVGFOYZTHBT-YHOODOESSA-N. The full InChI is InChI=1S/C42H42F3N7O7.C41H40F3N7O7.C40H39BrF3N7O5.C33H33BrF3N7O5/c1-27-15-18-52(49-27)32-21-30(37(53)56-2)13-14-31(32)36(42(43,44)45)59-35-22-34(47-39(46)48-35)50-19-16-41(17-20-50)23-33(38(54)57-24-28-9-5-3-6-10-28)51(26-41)40(55)58-25-29-11-7-4-8-12-29;1-26-14-17-51(48-26)31-20-29(36(52)53)12-13-30(31)35(41(42,43)44)58-34-21-33(46-38(45)47-34)49-18-15-40(16-19-49)22-32(37(54)56-23-27-8-4-2-5-9-27)50(25-40)39(55)57-24-28-10-6-3-7-11-28;1-26-14-17-51(48-26)31-20-29(41)12-13-30(31)35(40(42,43)44)56-34-21-33(46-37(45)47-34)49-18-15-39(16-19-49)22-32(36(52)54-23-27-8-4-2-5-9-27)50(25-39)38(53)55-24-28-10-6-3-7-11-28;1-20-9-12-44(41-20)24-15-22(34)7-8-23(24)28(33(35,36)37)49-27-16-26(39-30(38)40-27)42-13-10-32(11-14-42)17-25(29(45)46)43(19-32)31(47)48-18-21-5-3-2-4-6-21/h3-15,18,21-22,33,36H,16-17,19-20,23-26H2,1-2H3,(H2,46,47,48);2-14,17,20-21,32,35H,15-16,18-19,22-25H2,1H3,(H,52,53)(H2,45,46,47);2-14,17,20-21,32,35H,15-16,18-19,22-25H2,1H3,(H2,45,46,47);2-9,12,15-16,25,28H,10-11,13-14,17-19H2,1H3,(H,45,46)(H2,38,39,40)/t33-,36+;2*32-,35+;25-,28+/m0000/s1.
What are the key properties of 4-[(1R)-1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid;(3S)-8-[2-amino-6-[(1R)-1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate?
4-[(1R)-1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid;(3S)-8-[2-amino-6-[(1R)-1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate has a molecular weight of 3192.90 g/mol, XLogP of 27.26, 40 rotatable bonds, 6 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid;(3S)-8-[2-amino-6-[(1R)-1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-1-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate is sourced from PubChem (CID 159354230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).