Lithium;bis(carbon dioxide);(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[2-(2-benzyl-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-(2-chloro-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-pyridin-4-ylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-phenylpiperazine;hydroxide

C₁₉₅H₂₁₂ClF₅LiN₂₁O₂₇ — CID 158859512

About Lithium;bis(carbon dioxide);(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[2-(2-benzyl-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-(2-chloro-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-pyridin-4-ylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-phenylpiperazine;hydroxide

Lithium;bis(carbon dioxide);(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[2-(2-benzyl-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-(2-chloro-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-pyridin-4-ylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-phenylpiperazine;hydroxide (PubChem CID 158859512) has the molecular formula C₁₉₅H₂₁₂ClF₅LiN₂₁O₂₇ and a molecular weight of 3419.34 g/mol. Its IUPAC name is lithium;bis(carbon dioxide);(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[2-(2-benzyl-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-(2-chloro-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-pyridin-4-ylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-phenylpiperazine;hydroxide.

Molecular Properties

• Compound Name: Lithium;bis(carbon dioxide);(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[2-(2-benzyl-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-(2-chloro-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-pyridin-4-ylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-phenylpiperazine;hydroxide
• PubChem CID: 158859512
• Molecular Formula: C₁₉₅H₂₁₂ClF₅LiN₂₁O₂₇
• Molecular Weight: 3419.34 g/mol
• Exact Mass: 3416.56
• IUPAC Name: lithium;bis(carbon dioxide);(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[2-(2-benzyl-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-(2-chloro-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-pyridin-4-ylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-phenylpiperazine;hydroxide
• SMILES: COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(cc(-c3ccnc(C(=O)N4CCN(c5ccccc5)CC4)c3)n2C)c1-c1cc(F)c2c(c1C)CCCO2.COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(cc(-c3ccnc(Cc4ccccc4)c3)n2C)c1-c1cc(F)c2c(c1C)CCCO2.COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(cc(-c3ccnc(Cl)c3)n2C)c1-c1cc(F)c2c(c1C)CCCO2.COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(cc(-c3ccncc3)n2C)c1-c1cc(F)c2c(c1C)CCCO2.Cc1nc2c(cc(-c3ccnc(C(=O)N4CCN(c5ccccc5)CC4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.O=C=O.O=C=O.[Li+].[OH-].c1ccc(N2CCNCC2)cc1
• InChI: InChI=1S/C42H46FN5O5.C41H44FN5O5.C38H40FN3O4.C31H33ClFN3O4.C31H34FN3O4.C10H14N2.2CO2.Li.H2O/c1-25-29-14-11-21-52-37(29)32(43)23-30(25)36-31-24-34(46(6)39(31)45-26(2)35(36)38(41(50)51-7)53-42(3,4)5)27-15-16-44-33(22-27)40(49)48-19-17-47(18-20-48)28-12-9-8-10-13-28;1-24-28-13-10-20-51-36(28)31(42)22-29(24)35-30-23-33(45(6)38(30)44-25(2)34(35)37(40(49)50)52-41(3,4)5)26-14-15-43-32(21-26)39(48)47-18-16-46(17-19-47)27-11-8-7-9-12-27;1-22-27-14-11-17-45-34(27)30(39)20-28(22)33-29-21-31(25-15-16-40-26(19-25)18-24-12-9-8-10-13-24)42(6)36(29)41-23(2)32(33)35(37(43)44-7)46-38(3,4)5;1-16-19-9-8-12-39-27(19)22(33)14-20(16)26-21-15-23(18-10-11-34-24(32)13-18)36(6)29(21)35-17(2)25(26)28(30(37)38-7)40-31(3,4)5;1-17-20-9-8-14-38-27(20)23(32)15-21(17)26-22-16-24(19-10-12-33-13-11-19)35(6)29(22)34-18(2)25(26)28(30(36)37-7)39-31(3,4)5;1-2-4-10(5-3-1)12-8-6-11-7-9-12;2*2-1-3;;/h8-10,12-13,15-16,22-24,38H,11,14,17-21H2,1-7H3;7-9,11-12,14-15,21-23,37H,10,13,16-20H2,1-6H3,(H,49,50);8-10,12-13,15-16,19-21,35H,11,14,17-18H2,1-7H3;10-11,13-15,28H,8-9,12H2,1-7H3;10-13,15-16,28H,8-9,14H2,1-7H3;1-5,11H,6-9H2;;;;1H2/q;;;;;;;;+1;/p-1/t38-;37-;35-;2*28-;;;;;/m00000...../s1
• InChIKey: JAMCDHHORZCQKX-KPZHJQLFSA-M
• XLogP: 32.90
• TPSA: 549.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 45
• Rotatable Bonds: 32
• Heavy Atoms: 250
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3419.34
LogP ≤ 5	32.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Lithium;bis(carbon dioxide);(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[2-(2-benzyl-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-(2-chloro-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-pyridin-4-ylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-phenylpiperazine;hydroxide?

The IUPAC name of Lithium;bis(carbon dioxide);(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[2-(2-benzyl-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-(2-chloro-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-pyridin-4-ylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-phenylpiperazine;hydroxide (CID 158859512) is lithium;bis(carbon dioxide);(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[2-(2-benzyl-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-(2-chloro-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-pyridin-4-ylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-phenylpiperazine;hydroxide.

What is the SMILES notation for Lithium;bis(carbon dioxide);(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[2-(2-benzyl-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-(2-chloro-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-pyridin-4-ylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-phenylpiperazine;hydroxide?

The canonical SMILES for Lithium;bis(carbon dioxide);(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[2-(2-benzyl-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-(2-chloro-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-pyridin-4-ylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-phenylpiperazine;hydroxide is COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(cc(-c3ccnc(C(=O)N4CCN(c5ccccc5)CC4)c3)n2C)c1-c1cc(F)c2c(c1C)CCCO2.COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(cc(-c3ccnc(Cc4ccccc4)c3)n2C)c1-c1cc(F)c2c(c1C)CCCO2.COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(cc(-c3ccnc(Cl)c3)n2C)c1-c1cc(F)c2c(c1C)CCCO2.COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(cc(-c3ccncc3)n2C)c1-c1cc(F)c2c(c1C)CCCO2.Cc1nc2c(cc(-c3ccnc(C(=O)N4CCN(c5ccccc5)CC4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.O=C=O.O=C=O.[Li+].[OH-].c1ccc(N2CCNCC2)cc1.

What is the InChIKey of Lithium;bis(carbon dioxide);(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[2-(2-benzyl-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-(2-chloro-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-pyridin-4-ylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-phenylpiperazine;hydroxide?

The InChIKey is JAMCDHHORZCQKX-KPZHJQLFSA-M. The full InChI is InChI=1S/C42H46FN5O5.C41H44FN5O5.C38H40FN3O4.C31H33ClFN3O4.C31H34FN3O4.C10H14N2.2CO2.Li.H2O/c1-25-29-14-11-21-52-37(29)32(43)23-30(25)36-31-24-34(46(6)39(31)45-26(2)35(36)38(41(50)51-7)53-42(3,4)5)27-15-16-44-33(22-27)40(49)48-19-17-47(18-20-48)28-12-9-8-10-13-28;1-24-28-13-10-20-51-36(28)31(42)22-29(24)35-30-23-33(45(6)38(30)44-25(2)34(35)37(40(49)50)52-41(3,4)5)26-14-15-43-32(21-26)39(48)47-18-16-46(17-19-47)27-11-8-7-9-12-27;1-22-27-14-11-17-45-34(27)30(39)20-28(22)33-29-21-31(25-15-16-40-26(19-25)18-24-12-9-8-10-13-24)42(6)36(29)41-23(2)32(33)35(37(43)44-7)46-38(3,4)5;1-16-19-9-8-12-39-27(19)22(33)14-20(16)26-21-15-23(18-10-11-34-24(32)13-18)36(6)29(21)35-17(2)25(26)28(30(37)38-7)40-31(3,4)5;1-17-20-9-8-14-38-27(20)23(32)15-21(17)26-22-16-24(19-10-12-33-13-11-19)35(6)29(22)34-18(2)25(26)28(30(36)37-7)39-31(3,4)5;1-2-4-10(5-3-1)12-8-6-11-7-9-12;2*2-1-3;;/h8-10,12-13,15-16,22-24,38H,11,14,17-21H2,1-7H3;7-9,11-12,14-15,21-23,37H,10,13,16-20H2,1-6H3,(H,49,50);8-10,12-13,15-16,19-21,35H,11,14,17-18H2,1-7H3;10-11,13-15,28H,8-9,12H2,1-7H3;10-13,15-16,28H,8-9,14H2,1-7H3;1-5,11H,6-9H2;;;;1H2/q;;;;;;;;+1;/p-1/t38-;37-;35-;2*28-;;;;;/m00000...../s1.

What are the key properties of Lithium;bis(carbon dioxide);(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[2-(2-benzyl-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-(2-chloro-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-pyridin-4-ylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-phenylpiperazine;hydroxide?

Lithium;bis(carbon dioxide);(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[2-(2-benzyl-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-(2-chloro-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-pyridin-4-ylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-phenylpiperazine;hydroxide has a molecular weight of 3419.34 g/mol, XLogP of 32.90, 32 rotatable bonds, 2 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for Lithium;bis(carbon dioxide);(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[2-(2-benzyl-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2-(2-chloro-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-pyridin-4-ylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-phenylpiperazine;hydroxide is sourced from PubChem (CID 158859512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158859512 — identifiers, structure, computed properties (public domain)

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