lithium;2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoic acid;(2S)-2-[[2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;methane;methyl 4-bromo-2,6-difluorobenzoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;(3R)-3-methylmorpholine;hydroxide

C93H96BrF10LiN12O17 — CID 157440692

About lithium;2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoic acid;(2S)-2-[[2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;methane;methyl 4-bromo-2,6-difluorobenzoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;(3R)-3-methylmorpholine;hydroxide

lithium;2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoic acid;(2S)-2-[[2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;methane;methyl 4-bromo-2,6-difluorobenzoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;(3R)-3-methylmorpholine;hydroxide (PubChem CID 157440692) has the molecular formula C93H96BrF10LiN12O17 and a molecular weight of 1930.68 g/mol. Its IUPAC name is lithium;2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoic acid;(2S)-2-[[2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;methane;methyl 4-bromo-2,6-difluorobenzoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;(3R)-3-methylmorpholine;hydroxide.

Molecular Properties

• Compound Name: lithium;2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoic acid;(2S)-2-[[2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;methane;methyl 4-bromo-2,6-difluorobenzoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;(3R)-3-methylmorpholine;hydroxide
• PubChem CID: 157440692
• Molecular Formula: C93H96BrF10LiN12O17
• Molecular Weight: 1930.68 g/mol
• Exact Mass: 1928.62
• IUPAC Name: lithium;2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoic acid;(2S)-2-[[2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;methane;methyl 4-bromo-2,6-difluorobenzoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;(3R)-3-methylmorpholine;hydroxide
• SMILES: C.COC(=O)[C@H](Cc1ccc(-c2c(C)c3cc(F)ccc3n(C)c2=O)c2nccn12)NC(=O)c1c(F)cc(N2CCOC[C@H]2C)cc1F.COC(=O)c1c(F)cc(Br)cc1F.C[C@@H]1COCCN1.C[C@@H]1COCCN1c1cc(F)c(C(=O)O)c(F)c1.Cc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@H]4C)cc3F)C(=O)O)n3ccnc23)c(=O)n(C)c2ccc(F)cc12.[Li+].[OH-]
• InChI: InChI=1S/C34H32F3N5O5.C33H30F3N5O5.C12H13F2NO3.C8H5BrF2O2.C5H11NO.CH4.Li.H2O/c1-18-17-47-12-11-41(18)22-14-25(36)30(26(37)15-22)32(43)39-27(34(45)46-4)16-21-6-7-23(31-38-9-10-42(21)31)29-19(2)24-13-20(35)5-8-28(24)40(3)33(29)44;1-17-16-46-11-10-40(17)21-13-24(35)29(25(36)14-21)31(42)38-26(33(44)45)15-20-5-6-22(30-37-8-9-41(20)30)28-18(2)23-12-19(34)4-7-27(23)39(3)32(28)43;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;;;/h5-10,13-15,18,27H,11-12,16-17H2,1-4H3,(H,39,43);4-9,12-14,17,26H,10-11,15-16H2,1-3H3,(H,38,42)(H,44,45);4-5,7H,2-3,6H2,1H3,(H,16,17);2-3H,1H3;5-6H,2-4H2,1H3;1H4;;1H2/q;;;;;;+1;/p-1/t18-,27+;17-,26+;7-;;5-;;;/m111.1.../s1
• InChIKey: BRQGLCIEGVKZRJ-XAWNKJFBSA-M
• XLogP: 10.41
• TPSA: 352.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1930.68
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

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

The IUPAC name of lithium;2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoic acid;(2S)-2-[[2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;methane;methyl 4-bromo-2,6-difluorobenzoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;(3R)-3-methylmorpholine;hydroxide (CID 157440692) is lithium;2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoic acid;(2S)-2-[[2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;methane;methyl 4-bromo-2,6-difluorobenzoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;(3R)-3-methylmorpholine;hydroxide.

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

The canonical SMILES for lithium;2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoic acid;(2S)-2-[[2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;methane;methyl 4-bromo-2,6-difluorobenzoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;(3R)-3-methylmorpholine;hydroxide is C.COC(=O)[C@H](Cc1ccc(-c2c(C)c3cc(F)ccc3n(C)c2=O)c2nccn12)NC(=O)c1c(F)cc(N2CCOC[C@H]2C)cc1F.COC(=O)c1c(F)cc(Br)cc1F.C[C@@H]1COCCN1.C[C@@H]1COCCN1c1cc(F)c(C(=O)O)c(F)c1.Cc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@H]4C)cc3F)C(=O)O)n3ccnc23)c(=O)n(C)c2ccc(F)cc12.[Li+].[OH-].

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

The InChIKey is BRQGLCIEGVKZRJ-XAWNKJFBSA-M. The full InChI is InChI=1S/C34H32F3N5O5.C33H30F3N5O5.C12H13F2NO3.C8H5BrF2O2.C5H11NO.CH4.Li.H2O/c1-18-17-47-12-11-41(18)22-14-25(36)30(26(37)15-22)32(43)39-27(34(45)46-4)16-21-6-7-23(31-38-9-10-42(21)31)29-19(2)24-13-20(35)5-8-28(24)40(3)33(29)44;1-17-16-46-11-10-40(17)21-13-24(35)29(25(36)14-21)31(42)38-26(33(44)45)15-20-5-6-22(30-37-8-9-41(20)30)28-18(2)23-12-19(34)4-7-27(23)39(3)32(28)43;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;;;/h5-10,13-15,18,27H,11-12,16-17H2,1-4H3,(H,39,43);4-9,12-14,17,26H,10-11,15-16H2,1-3H3,(H,38,42)(H,44,45);4-5,7H,2-3,6H2,1H3,(H,16,17);2-3H,1H3;5-6H,2-4H2,1H3;1H4;;1H2/q;;;;;;+1;/p-1/t18-,27+;17-,26+;7-;;5-;;;/m111.1.../s1.

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

lithium;2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoic acid;(2S)-2-[[2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;methane;methyl 4-bromo-2,6-difluorobenzoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;(3R)-3-methylmorpholine;hydroxide has a molecular weight of 1930.68 g/mol, XLogP of 10.41, 17 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoic acid;(2S)-2-[[2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;methane;methyl 4-bromo-2,6-difluorobenzoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate;(3R)-3-methylmorpholine;hydroxide is sourced from PubChem (CID 157440692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).