lithium;tert-butyl (2S,4S)-2-acetyl-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydroxide

C60H70Cl2F6LiN9O17 — CID 159081895

About lithium;tert-butyl (2S,4S)-2-acetyl-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydroxide

lithium;tert-butyl (2S,4S)-2-acetyl-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydroxide (PubChem CID 159081895) has the molecular formula C60H70Cl2F6LiN9O17 and a molecular weight of 1381.10 g/mol. Its IUPAC name is lithium;tert-butyl (2S,4S)-2-acetyl-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: lithium;tert-butyl (2S,4S)-2-acetyl-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydroxide
• PubChem CID: 159081895
• Molecular Formula: C60H70Cl2F6LiN9O17
• Molecular Weight: 1381.10 g/mol
• Exact Mass: 1379.43
• IUPAC Name: lithium;tert-butyl (2S,4S)-2-acetyl-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydroxide
• SMILES: COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.COc1ccc2c(O[C@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)cc(-n3ccc(C(F)(F)F)n3)nc2c1Cl.COc1ccc2c(O[C@H]3C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C3)cc(-n3ccc(C(F)(F)F)n3)nc2c1Cl.[Li+].[OH-]
• InChI: InChI=1S/C25H26ClF3N4O5.C24H24ClF3N4O6.C11H19NO5.Li.H2O/c1-13(34)16-10-14(12-32(16)23(35)38-24(2,3)4)37-18-11-20(33-9-8-19(31-33)25(27,28)29)30-22-15(18)6-7-17(36-5)21(22)26;1-23(2,3)38-22(35)31-11-12(9-14(31)21(33)34)37-16-10-18(32-8-7-17(30-32)24(26,27)28)29-20-13(16)5-6-15(36-4)19(20)25;1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4;;/h6-9,11,14,16H,10,12H2,1-5H3;5-8,10,12,14H,9,11H2,1-4H3,(H,33,34);7-8,13H,5-6H2,1-4H3;;1H2/q;;;+1;/p-1/t14-,16-;12-,14-;7-,8+;;/m001../s1
• InChIKey: KAYQMYQUZYMWNJ-VILFGTIXSA-M
• XLogP: 7.75
• TPSA: 317.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1381.10
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl (2S,4S)-2-acetyl-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydroxide?

The IUPAC name of lithium;tert-butyl (2S,4S)-2-acetyl-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydroxide (CID 159081895) is lithium;tert-butyl (2S,4S)-2-acetyl-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydroxide.

What is the SMILES notation for lithium;tert-butyl (2S,4S)-2-acetyl-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydroxide?

The canonical SMILES for lithium;tert-butyl (2S,4S)-2-acetyl-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydroxide is COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.COc1ccc2c(O[C@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)cc(-n3ccc(C(F)(F)F)n3)nc2c1Cl.COc1ccc2c(O[C@H]3C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C3)cc(-n3ccc(C(F)(F)F)n3)nc2c1Cl.[Li+].[OH-].

What is the InChIKey of lithium;tert-butyl (2S,4S)-2-acetyl-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydroxide?

The InChIKey is KAYQMYQUZYMWNJ-VILFGTIXSA-M. The full InChI is InChI=1S/C25H26ClF3N4O5.C24H24ClF3N4O6.C11H19NO5.Li.H2O/c1-13(34)16-10-14(12-32(16)23(35)38-24(2,3)4)37-18-11-20(33-9-8-19(31-33)25(27,28)29)30-22-15(18)6-7-17(36-5)21(22)26;1-23(2,3)38-22(35)31-11-12(9-14(31)21(33)34)37-16-10-18(32-8-7-17(30-32)24(26,27)28)29-20-13(16)5-6-15(36-4)19(20)25;1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4;;/h6-9,11,14,16H,10,12H2,1-5H3;5-8,10,12,14H,9,11H2,1-4H3,(H,33,34);7-8,13H,5-6H2,1-4H3;;1H2/q;;;+1;/p-1/t14-,16-;12-,14-;7-,8+;;/m001../s1.

What are the key properties of lithium;tert-butyl (2S,4S)-2-acetyl-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydroxide?

lithium;tert-butyl (2S,4S)-2-acetyl-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydroxide has a molecular weight of 1381.10 g/mol, XLogP of 7.75, 11 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;tert-butyl (2S,4S)-2-acetyl-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydroxide is sourced from PubChem (CID 159081895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).