lithium;2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;(2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methane;methyl 4-bromo-2-chloro-6-fluorobenzoate;methyl (2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;(3S)-3-methylmorpholine;hydroxide

C87H92BrCl4F10LiN12O17 — CID 158228669

About lithium;2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;(2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methane;methyl 4-bromo-2-chloro-6-fluorobenzoate;methyl (2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;(3S)-3-methylmorpholine;hydroxide

lithium;2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;(2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methane;methyl 4-bromo-2-chloro-6-fluorobenzoate;methyl (2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;(3S)-3-methylmorpholine;hydroxide (PubChem CID 158228669) has the molecular formula C87H92BrCl4F10LiN12O17 and a molecular weight of 1996.40 g/mol. Its IUPAC name is lithium;2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;(2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methane;methyl 4-bromo-2-chloro-6-fluorobenzoate;methyl (2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;(3S)-3-methylmorpholine;hydroxide.

Molecular Properties

• Compound Name: lithium;2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;(2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methane;methyl 4-bromo-2-chloro-6-fluorobenzoate;methyl (2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;(3S)-3-methylmorpholine;hydroxide
• PubChem CID: 158228669
• Molecular Formula: C87H92BrCl4F10LiN12O17
• Molecular Weight: 1996.40 g/mol
• Exact Mass: 1992.46
• IUPAC Name: lithium;2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;(2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methane;methyl 4-bromo-2-chloro-6-fluorobenzoate;methyl (2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;(3S)-3-methylmorpholine;hydroxide
• SMILES: C.COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2nccn12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C)cc1Cl.COC(=O)c1c(F)cc(Br)cc1Cl.C[C@H]1COCCN1.C[C@H]1COCCN1c1cc(F)c(C(=O)O)c(Cl)c1.Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C)cc3Cl)C(=O)O)n3ccnc23)c(=O)n1C.[Li+].[OH-]
• InChI: InChI=1S/C31H30ClF4N5O5.C30H28ClF4N5O5.C12H13ClFNO3.C8H5BrClFO2.C5H11NO.CH4.Li.H2O/c1-16-11-21(31(34,35)36)25(29(43)39(16)3)20-6-5-18(41-8-7-37-27(20)41)14-24(30(44)45-4)38-28(42)26-22(32)12-19(13-23(26)33)40-9-10-46-15-17(40)2;1-15-10-20(30(33,34)35)24(28(42)38(15)3)19-5-4-17(40-7-6-36-26(19)40)13-23(29(43)44)37-27(41)25-21(31)11-18(12-22(25)32)39-8-9-45-14-16(39)2;1-7-6-18-3-2-15(7)8-4-9(13)11(12(16)17)10(14)5-8;1-13-8(12)7-5(10)2-4(9)3-6(7)11;1-5-4-7-3-2-6-5;;;/h5-8,11-13,17,24H,9-10,14-15H2,1-4H3,(H,38,42);4-7,10-12,16,23H,8-9,13-14H2,1-3H3,(H,37,41)(H,43,44);4-5,7H,2-3,6H2,1H3,(H,16,17);2-3H,1H3;5-6H,2-4H2,1H3;1H4;;1H2/q;;;;;;+1;/p-1/t17-,24-;16-,23-;7-;;5-;;;/m000.0.../s1
• InChIKey: GECPBTJXMRAKLN-OFBOCCIFSA-M
• XLogP: 11.92
• TPSA: 352.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1996.40
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of lithium;2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;(2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methane;methyl 4-bromo-2-chloro-6-fluorobenzoate;methyl (2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;(3S)-3-methylmorpholine;hydroxide?

The IUPAC name of lithium;2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;(2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methane;methyl 4-bromo-2-chloro-6-fluorobenzoate;methyl (2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;(3S)-3-methylmorpholine;hydroxide (CID 158228669) is lithium;2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;(2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methane;methyl 4-bromo-2-chloro-6-fluorobenzoate;methyl (2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;(3S)-3-methylmorpholine;hydroxide.

What is the SMILES notation for lithium;2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;(2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methane;methyl 4-bromo-2-chloro-6-fluorobenzoate;methyl (2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;(3S)-3-methylmorpholine;hydroxide?

The canonical SMILES for lithium;2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;(2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methane;methyl 4-bromo-2-chloro-6-fluorobenzoate;methyl (2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;(3S)-3-methylmorpholine;hydroxide is C.COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2nccn12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C)cc1Cl.COC(=O)c1c(F)cc(Br)cc1Cl.C[C@H]1COCCN1.C[C@H]1COCCN1c1cc(F)c(C(=O)O)c(Cl)c1.Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C)cc3Cl)C(=O)O)n3ccnc23)c(=O)n1C.[Li+].[OH-].

What is the InChIKey of lithium;2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;(2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methane;methyl 4-bromo-2-chloro-6-fluorobenzoate;methyl (2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;(3S)-3-methylmorpholine;hydroxide?

The InChIKey is GECPBTJXMRAKLN-OFBOCCIFSA-M. The full InChI is InChI=1S/C31H30ClF4N5O5.C30H28ClF4N5O5.C12H13ClFNO3.C8H5BrClFO2.C5H11NO.CH4.Li.H2O/c1-16-11-21(31(34,35)36)25(29(43)39(16)3)20-6-5-18(41-8-7-37-27(20)41)14-24(30(44)45-4)38-28(42)26-22(32)12-19(13-23(26)33)40-9-10-46-15-17(40)2;1-15-10-20(30(33,34)35)24(28(42)38(15)3)19-5-4-17(40-7-6-36-26(19)40)13-23(29(43)44)37-27(41)25-21(31)11-18(12-22(25)32)39-8-9-45-14-16(39)2;1-7-6-18-3-2-15(7)8-4-9(13)11(12(16)17)10(14)5-8;1-13-8(12)7-5(10)2-4(9)3-6(7)11;1-5-4-7-3-2-6-5;;;/h5-8,11-13,17,24H,9-10,14-15H2,1-4H3,(H,38,42);4-7,10-12,16,23H,8-9,13-14H2,1-3H3,(H,37,41)(H,43,44);4-5,7H,2-3,6H2,1H3,(H,16,17);2-3H,1H3;5-6H,2-4H2,1H3;1H4;;1H2/q;;;;;;+1;/p-1/t17-,24-;16-,23-;7-;;5-;;;/m000.0.../s1.

What are the key properties of lithium;2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;(2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methane;methyl 4-bromo-2-chloro-6-fluorobenzoate;methyl (2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;(3S)-3-methylmorpholine;hydroxide?

lithium;2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;(2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methane;methyl 4-bromo-2-chloro-6-fluorobenzoate;methyl (2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;(3S)-3-methylmorpholine;hydroxide has a molecular weight of 1996.40 g/mol, XLogP of 11.92, 17 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoic acid;(2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methane;methyl 4-bromo-2-chloro-6-fluorobenzoate;methyl (2S)-2-[[2-chloro-6-fluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate;(3S)-3-methylmorpholine;hydroxide is sourced from PubChem (CID 158228669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).