lithium;(3R)-1-[[8-(2-chloro-3-methylanilino)-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetate;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-4a,5,6,7-tetrahydro-4H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;hydroxide

C145H134Br2Cl7LiN24O16 — CID 167709016

IUPAClithium;(3R)-1-[[8-(2-chloro-3-methylanilino)-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetate;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-4a,5,6,7-tetrahydro-4H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;hydroxide
SMILESCCOC(=O)CN(C)[C@H]1CCC2=C(C#N)c3oc(-c4cccc(-c5cccc(Nc6nccc7cc(CN8CC[C@@H](O)C8)cnc67)c5Cl)c4Cl)nc3CC21.CCOC(=O)CN(C)[C@H]1CCc2c1cc1nc(-c3cccc(-c4cccc(Nc5nccc6cc(CN7CC[C@@H](O)C7)cnc56)c4Cl)c3Cl)oc1c2C#N.CCOC(=O)CN(C)[C@H]1CCc2c1cc1nc(-c3cccc(Br)c3Cl)oc1c2C#N.CCOC(=O)CN[C@H]1CCc2c1cc1nc(-c3cccc(Br)c3Cl)oc1c2C#N.Cc1cccc(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)c1Cl.[Li+].[OH-]
InChIInChI=1S/C41H39Cl2N7O4.C41H37Cl2N7O4.C22H19BrClN3O3.C21H17BrClN3O3.C20H21ClN4O.Li.H2O/c2*1-3-53-35(52)22-49(2)34-11-10-26-30(34)17-33-39(31(26)18-44)54-41(48-33)29-8-4-6-27(36(29)42)28-7-5-9-32(37(28)43)47-40-38-24(12-14-45-40)16-23(19-46-38)20-50-15-13-25(51)21-50;1-3-29-19(28)11-27(2)18-8-7-12-14(18)9-17-21(15(12)10-25)30-22(26-17)13-5-4-6-16(23)20(13)24;1-2-28-18(27)10-25-16-7-6-11-13(16)8-17-20(14(11)9-24)29-21(26-17)12-4-3-5-15(22)19(12)23;1-13-3-2-4-17(18(13)21)24-20-19-15(5-7-22-20)9-14(10-23-19)11-25-8-6-16(26)12-25;;/h4-9,12,14,16,19,25,30,34,51H,3,10-11,13,15,17,20-22H2,1-2H3,(H,45,47);4-9,12,14,16-17,19,25,34,51H,3,10-11,13,15,20-22H2,1-2H3,(H,45,47);4-6,9,18H,3,7-8,11H2,1-2H3;3-5,8,16,25H,2,6-7,10H2,1H3;2-5,7,9-10,16,26H,6,8,11-12H2,1H3,(H,22,24);;1H2/q;;;;;+1;/p-1/t25-,30?,34+;25-,34+;18-;2*16-;;/m11001../s1
InChIKeyZNTDMXSJQIUSOD-AOMAJAFUSA-M
MW2883.74 g/mol
LogP26.67
Rot. Bonds34

About lithium;(3R)-1-[[8-(2-chloro-3-methylanilino)-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetate;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-4a,5,6,7-tetrahydro-4H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;hydroxide

lithium;(3R)-1-[[8-(2-chloro-3-methylanilino)-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetate;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-4a,5,6,7-tetrahydro-4H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;hydroxide (PubChem CID 167709016) has the molecular formula C145H134Br2Cl7LiN24O16 and a molecular weight of 2883.74 g/mol. Its IUPAC name is lithium;(3R)-1-[[8-(2-chloro-3-methylanilino)-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetate;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-4a,5,6,7-tetrahydro-4H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;hydroxide.

Molecular Properties

Compound Namelithium;(3R)-1-[[8-(2-chloro-3-methylanilino)-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetate;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-4a,5,6,7-tetrahydro-4H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;hydroxide
PubChem CID167709016
Molecular FormulaC145H134Br2Cl7LiN24O16
Molecular Weight2883.74 g/mol
Exact Mass2876.68
IUPAC Namelithium;(3R)-1-[[8-(2-chloro-3-methylanilino)-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetate;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-4a,5,6,7-tetrahydro-4H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;hydroxide
SMILESCCOC(=O)CN(C)[C@H]1CCC2=C(C#N)c3oc(-c4cccc(-c5cccc(Nc6nccc7cc(CN8CC[C@@H](O)C8)cnc67)c5Cl)c4Cl)nc3CC21.CCOC(=O)CN(C)[C@H]1CCc2c1cc1nc(-c3cccc(-c4cccc(Nc5nccc6cc(CN7CC[C@@H](O)C7)cnc56)c4Cl)c3Cl)oc1c2C#N.CCOC(=O)CN(C)[C@H]1CCc2c1cc1nc(-c3cccc(Br)c3Cl)oc1c2C#N.CCOC(=O)CN[C@H]1CCc2c1cc1nc(-c3cccc(Br)c3Cl)oc1c2C#N.Cc1cccc(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)c1Cl.[Li+].[OH-]
InChIInChI=1S/C41H39Cl2N7O4.C41H37Cl2N7O4.C22H19BrClN3O3.C21H17BrClN3O3.C20H21ClN4O.Li.H2O/c2*1-3-53-35(52)22-49(2)34-11-10-26-30(34)17-33-39(31(26)18-44)54-41(48-33)29-8-4-6-27(36(29)42)28-7-5-9-32(37(28)43)47-40-38-24(12-14-45-40)16-23(19-46-38)20-50-15-13-25(51)21-50;1-3-29-19(28)11-27(2)18-8-7-12-14(18)9-17-21(15(12)10-25)30-22(26-17)13-5-4-6-16(23)20(13)24;1-2-28-18(27)10-25-16-7-6-11-13(16)8-17-20(14(11)9-24)29-21(26-17)12-4-3-5-15(22)19(12)23;1-13-3-2-4-17(18(13)21)24-20-19-15(5-7-22-20)9-14(10-23-19)11-25-8-6-16(26)12-25;;/h4-9,12,14,16,19,25,30,34,51H,3,10-11,13,15,17,20-22H2,1-2H3,(H,45,47);4-9,12,14,16-17,19,25,34,51H,3,10-11,13,15,20-22H2,1-2H3,(H,45,47);4-6,9,18H,3,7-8,11H2,1-2H3;3-5,8,16,25H,2,6-7,10H2,1H3;2-5,7,9-10,16,26H,6,8,11-12H2,1H3,(H,22,24);;1H2/q;;;;;+1;/p-1/t25-,30?,34+;25-,34+;18-;2*16-;;/m11001../s1
InChIKeyZNTDMXSJQIUSOD-AOMAJAFUSA-M
XLogP26.67
TPSA540.07 Ų
H-Bond Donors7
H-Bond Acceptors40
Rotatable Bonds34
Heavy Atoms195
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002883.74
LogP ≤ 526.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze lithium;(3R)-1-[[8-(2-chloro-3-methylanilino)-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetate;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-4a,5,6,7-tetrahydro-4H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;(3R)-1-[[8-(2-chloro-3-methylanilino)-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetate;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-4a,5,6,7-tetrahydro-4H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;hydroxide?
The IUPAC name of lithium;(3R)-1-[[8-(2-chloro-3-methylanilino)-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetate;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-4a,5,6,7-tetrahydro-4H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;hydroxide (CID 167709016) is lithium;(3R)-1-[[8-(2-chloro-3-methylanilino)-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetate;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-4a,5,6,7-tetrahydro-4H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;hydroxide.
What is the SMILES notation for lithium;(3R)-1-[[8-(2-chloro-3-methylanilino)-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetate;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-4a,5,6,7-tetrahydro-4H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;hydroxide?
The canonical SMILES for lithium;(3R)-1-[[8-(2-chloro-3-methylanilino)-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetate;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-4a,5,6,7-tetrahydro-4H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;hydroxide is CCOC(=O)CN(C)[C@H]1CCC2=C(C#N)c3oc(-c4cccc(-c5cccc(Nc6nccc7cc(CN8CC[C@@H](O)C8)cnc67)c5Cl)c4Cl)nc3CC21.CCOC(=O)CN(C)[C@H]1CCc2c1cc1nc(-c3cccc(-c4cccc(Nc5nccc6cc(CN7CC[C@@H](O)C7)cnc56)c4Cl)c3Cl)oc1c2C#N.CCOC(=O)CN(C)[C@H]1CCc2c1cc1nc(-c3cccc(Br)c3Cl)oc1c2C#N.CCOC(=O)CN[C@H]1CCc2c1cc1nc(-c3cccc(Br)c3Cl)oc1c2C#N.Cc1cccc(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)c1Cl.[Li+].[OH-].
What is the InChIKey of lithium;(3R)-1-[[8-(2-chloro-3-methylanilino)-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetate;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-4a,5,6,7-tetrahydro-4H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;hydroxide?
The InChIKey is ZNTDMXSJQIUSOD-AOMAJAFUSA-M. The full InChI is InChI=1S/C41H39Cl2N7O4.C41H37Cl2N7O4.C22H19BrClN3O3.C21H17BrClN3O3.C20H21ClN4O.Li.H2O/c2*1-3-53-35(52)22-49(2)34-11-10-26-30(34)17-33-39(31(26)18-44)54-41(48-33)29-8-4-6-27(36(29)42)28-7-5-9-32(37(28)43)47-40-38-24(12-14-45-40)16-23(19-46-38)20-50-15-13-25(51)21-50;1-3-29-19(28)11-27(2)18-8-7-12-14(18)9-17-21(15(12)10-25)30-22(26-17)13-5-4-6-16(23)20(13)24;1-2-28-18(27)10-25-16-7-6-11-13(16)8-17-20(14(11)9-24)29-21(26-17)12-4-3-5-15(22)19(12)23;1-13-3-2-4-17(18(13)21)24-20-19-15(5-7-22-20)9-14(10-23-19)11-25-8-6-16(26)12-25;;/h4-9,12,14,16,19,25,30,34,51H,3,10-11,13,15,17,20-22H2,1-2H3,(H,45,47);4-9,12,14,16-17,19,25,34,51H,3,10-11,13,15,20-22H2,1-2H3,(H,45,47);4-6,9,18H,3,7-8,11H2,1-2H3;3-5,8,16,25H,2,6-7,10H2,1H3;2-5,7,9-10,16,26H,6,8,11-12H2,1H3,(H,22,24);;1H2/q;;;;;+1;/p-1/t25-,30?,34+;25-,34+;18-;2*16-;;/m11001../s1.
What are the key properties of lithium;(3R)-1-[[8-(2-chloro-3-methylanilino)-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetate;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-4a,5,6,7-tetrahydro-4H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;hydroxide?
lithium;(3R)-1-[[8-(2-chloro-3-methylanilino)-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetate;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-4a,5,6,7-tetrahydro-4H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;hydroxide has a molecular weight of 2883.74 g/mol, XLogP of 26.67, 34 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(3R)-1-[[8-(2-chloro-3-methylanilino)-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]acetate;ethyl 2-[[(5S)-2-(3-bromo-2-chlorophenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-4a,5,6,7-tetrahydro-4H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;ethyl 2-[[(5S)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-methylamino]acetate;hydroxide is sourced from PubChem (CID 167709016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).