lithium;(3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-2-methoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]pyrrolidin-3-ol;methyl (3R)-1-[2-(3-bromo-2-methylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;methyl (3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;hydroxide

C133H135BrCl3LiN14O19 — CID 167582621

IUPAClithium;(3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-2-methoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]pyrrolidin-3-ol;methyl (3R)-1-[2-(3-bromo-2-methylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;methyl (3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;hydroxide
SMILESCOC(=O)[C@@H]1CCN(C2CCc3c2cc2nc(-c4cccc(-c5cccc6c5CC[C@@H]6Oc5nc(OC)c(CN6CC[C@@H](O)C6)cc5Cl)c4C)oc2c3C#N)C1.COC(=O)[C@@H]1CCN(C2CCc3c2cc2nc(-c4cccc(Br)c4C)oc2c3C#N)C1.COc1cc(O[C@H]2CCc3c(C)cccc32)c(Cl)cc1CN1CC[C@@H](O)C1.COc1nc(O[C@H]2CCc3c(-c4cccc(-c5nc6cc7c(c(C#N)c6o5)CCC7N5CC[C@@H](C(=O)O)C5)c4C)cccc32)c(Cl)cc1CN1CC[C@@H](O)C1.[Li+].[OH-]
InChIInChI=1S/C44H44ClN5O6.C43H42ClN5O6.C24H22BrN3O3.C22H26ClNO3.Li.H2O/c1-24-28(30-8-5-9-33-31(30)11-13-39(33)55-43-36(45)18-26(41(48-43)53-2)21-49-16-15-27(51)23-49)6-4-7-29(24)42-47-37-19-34-32(35(20-46)40(37)56-42)10-12-38(34)50-17-14-25(22-50)44(52)54-3;1-23-27(29-7-4-8-32-30(29)10-12-38(32)54-42-35(44)17-25(40(47-42)53-2)20-48-15-14-26(50)22-48)5-3-6-28(23)41-46-36-18-33-31(34(19-45)39(36)55-41)9-11-37(33)49-16-13-24(21-49)43(51)52;1-13-15(4-3-5-19(13)25)23-27-20-10-17-16(18(11-26)22(20)31-23)6-7-21(17)28-9-8-14(12-28)24(29)30-2;1-14-4-3-5-18-17(14)6-7-20(18)27-22-11-21(26-2)15(10-19(22)23)12-24-9-8-16(25)13-24;;/h4-9,18-19,25,27,38-39,51H,10-17,21-23H2,1-3H3;3-8,17-18,24,26,37-38,50H,9-16,20-22H2,1-2H3,(H,51,52);3-5,10,14,21H,6-9,12H2,1-2H3;3-5,10-11,16,20,25H,6-9,12-13H2,1-2H3;;1H2/q;;;;+1;/p-1/t25-,27-,38?,39+;24-,26-,37?,38+;14-,21?;16-,20+;;/m1111../s1
InChIKeyHJMWEKSMPAURPL-AWDOIZMJSA-M
MW2426.83 g/mol
LogP20.98
Rot. Bonds26

About lithium;(3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-2-methoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]pyrrolidin-3-ol;methyl (3R)-1-[2-(3-bromo-2-methylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;methyl (3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;hydroxide

lithium;(3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-2-methoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]pyrrolidin-3-ol;methyl (3R)-1-[2-(3-bromo-2-methylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;methyl (3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;hydroxide (PubChem CID 167582621) has the molecular formula C133H135BrCl3LiN14O19 and a molecular weight of 2426.83 g/mol. Its IUPAC name is lithium;(3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-2-methoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]pyrrolidin-3-ol;methyl (3R)-1-[2-(3-bromo-2-methylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;methyl (3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;(3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-2-methoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]pyrrolidin-3-ol;methyl (3R)-1-[2-(3-bromo-2-methylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;methyl (3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;hydroxide
PubChem CID167582621
Molecular FormulaC133H135BrCl3LiN14O19
Molecular Weight2426.83 g/mol
Exact Mass2422.84
IUPAC Namelithium;(3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-2-methoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]pyrrolidin-3-ol;methyl (3R)-1-[2-(3-bromo-2-methylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;methyl (3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;hydroxide
SMILESCOC(=O)[C@@H]1CCN(C2CCc3c2cc2nc(-c4cccc(-c5cccc6c5CC[C@@H]6Oc5nc(OC)c(CN6CC[C@@H](O)C6)cc5Cl)c4C)oc2c3C#N)C1.COC(=O)[C@@H]1CCN(C2CCc3c2cc2nc(-c4cccc(Br)c4C)oc2c3C#N)C1.COc1cc(O[C@H]2CCc3c(C)cccc32)c(Cl)cc1CN1CC[C@@H](O)C1.COc1nc(O[C@H]2CCc3c(-c4cccc(-c5nc6cc7c(c(C#N)c6o5)CCC7N5CC[C@@H](C(=O)O)C5)c4C)cccc32)c(Cl)cc1CN1CC[C@@H](O)C1.[Li+].[OH-]
InChIInChI=1S/C44H44ClN5O6.C43H42ClN5O6.C24H22BrN3O3.C22H26ClNO3.Li.H2O/c1-24-28(30-8-5-9-33-31(30)11-13-39(33)55-43-36(45)18-26(41(48-43)53-2)21-49-16-15-27(51)23-49)6-4-7-29(24)42-47-37-19-34-32(35(20-46)40(37)56-42)10-12-38(34)50-17-14-25(22-50)44(52)54-3;1-23-27(29-7-4-8-32-30(29)10-12-38(32)54-42-35(44)17-25(40(47-42)53-2)20-48-15-14-26(50)22-48)5-3-6-28(23)41-46-36-18-33-31(34(19-45)39(36)55-41)9-11-37(33)49-16-13-24(21-49)43(51)52;1-13-15(4-3-5-19(13)25)23-27-20-10-17-16(18(11-26)22(20)31-23)6-7-21(17)28-9-8-14(12-28)24(29)30-2;1-14-4-3-5-18-17(14)6-7-20(18)27-22-11-21(26-2)15(10-19(22)23)12-24-9-8-16(25)13-24;;/h4-9,18-19,25,27,38-39,51H,10-17,21-23H2,1-3H3;3-8,17-18,24,26,37-38,50H,9-16,20-22H2,1-2H3,(H,51,52);3-5,10,14,21H,6-9,12H2,1-2H3;3-5,10-11,16,20,25H,6-9,12-13H2,1-2H3;;1H2/q;;;;+1;/p-1/t25-,27-,38?,39+;24-,26-,37?,38+;14-,21?;16-,20+;;/m1111../s1
InChIKeyHJMWEKSMPAURPL-AWDOIZMJSA-M
XLogP20.98
TPSA430.65 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds26
Heavy Atoms171
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002426.83
LogP ≤ 520.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Analyze lithium;(3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-2-methoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]pyrrolidin-3-ol;methyl (3R)-1-[2-(3-bromo-2-methylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;methyl (3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;(3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-2-methoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]pyrrolidin-3-ol;methyl (3R)-1-[2-(3-bromo-2-methylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;methyl (3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;hydroxide?
The IUPAC name of lithium;(3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-2-methoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]pyrrolidin-3-ol;methyl (3R)-1-[2-(3-bromo-2-methylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;methyl (3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;hydroxide (CID 167582621) is lithium;(3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-2-methoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]pyrrolidin-3-ol;methyl (3R)-1-[2-(3-bromo-2-methylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;methyl (3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;hydroxide.
What is the SMILES notation for lithium;(3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-2-methoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]pyrrolidin-3-ol;methyl (3R)-1-[2-(3-bromo-2-methylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;methyl (3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;hydroxide?
The canonical SMILES for lithium;(3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-2-methoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]pyrrolidin-3-ol;methyl (3R)-1-[2-(3-bromo-2-methylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;methyl (3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;hydroxide is COC(=O)[C@@H]1CCN(C2CCc3c2cc2nc(-c4cccc(-c5cccc6c5CC[C@@H]6Oc5nc(OC)c(CN6CC[C@@H](O)C6)cc5Cl)c4C)oc2c3C#N)C1.COC(=O)[C@@H]1CCN(C2CCc3c2cc2nc(-c4cccc(Br)c4C)oc2c3C#N)C1.COc1cc(O[C@H]2CCc3c(C)cccc32)c(Cl)cc1CN1CC[C@@H](O)C1.COc1nc(O[C@H]2CCc3c(-c4cccc(-c5nc6cc7c(c(C#N)c6o5)CCC7N5CC[C@@H](C(=O)O)C5)c4C)cccc32)c(Cl)cc1CN1CC[C@@H](O)C1.[Li+].[OH-].
What is the InChIKey of lithium;(3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-2-methoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]pyrrolidin-3-ol;methyl (3R)-1-[2-(3-bromo-2-methylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;methyl (3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;hydroxide?
The InChIKey is HJMWEKSMPAURPL-AWDOIZMJSA-M. The full InChI is InChI=1S/C44H44ClN5O6.C43H42ClN5O6.C24H22BrN3O3.C22H26ClNO3.Li.H2O/c1-24-28(30-8-5-9-33-31(30)11-13-39(33)55-43-36(45)18-26(41(48-43)53-2)21-49-16-15-27(51)23-49)6-4-7-29(24)42-47-37-19-34-32(35(20-46)40(37)56-42)10-12-38(34)50-17-14-25(22-50)44(52)54-3;1-23-27(29-7-4-8-32-30(29)10-12-38(32)54-42-35(44)17-25(40(47-42)53-2)20-48-15-14-26(50)22-48)5-3-6-28(23)41-46-36-18-33-31(34(19-45)39(36)55-41)9-11-37(33)49-16-13-24(21-49)43(51)52;1-13-15(4-3-5-19(13)25)23-27-20-10-17-16(18(11-26)22(20)31-23)6-7-21(17)28-9-8-14(12-28)24(29)30-2;1-14-4-3-5-18-17(14)6-7-20(18)27-22-11-21(26-2)15(10-19(22)23)12-24-9-8-16(25)13-24;;/h4-9,18-19,25,27,38-39,51H,10-17,21-23H2,1-3H3;3-8,17-18,24,26,37-38,50H,9-16,20-22H2,1-2H3,(H,51,52);3-5,10,14,21H,6-9,12H2,1-2H3;3-5,10-11,16,20,25H,6-9,12-13H2,1-2H3;;1H2/q;;;;+1;/p-1/t25-,27-,38?,39+;24-,26-,37?,38+;14-,21?;16-,20+;;/m1111../s1.
What are the key properties of lithium;(3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-2-methoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]pyrrolidin-3-ol;methyl (3R)-1-[2-(3-bromo-2-methylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;methyl (3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;hydroxide?
lithium;(3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-2-methoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]pyrrolidin-3-ol;methyl (3R)-1-[2-(3-bromo-2-methylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;methyl (3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;hydroxide has a molecular weight of 2426.83 g/mol, XLogP of 20.98, 26 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[[5-chloro-2-methoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl]pyrrolidin-3-ol;methyl (3R)-1-[2-(3-bromo-2-methylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;methyl (3R)-1-[2-[3-[(1S)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylate;hydroxide is sourced from PubChem (CID 167582621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).