3-O-tert-butyl 1-O-methyl 2-(6-amino-3-pyridinyl)propanedioate;3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]propanedioate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;(2,6-difluorophenyl)boronic acid;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-formylpyridine-3-carboxylate;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-methylpyridine-3-carboxylate;ethyl 4,6-dichloro-2-methylpyridine-3-carboxylate

C125H119BCl5F10N11O25 — CID 160812978

About 3-O-tert-butyl 1-O-methyl 2-(6-amino-3-pyridinyl)propanedioate;3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]propanedioate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;(2,6-difluorophenyl)boronic acid;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-formylpyridine-3-carboxylate;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-methylpyridine-3-carboxylate;ethyl 4,6-dichloro-2-methylpyridine-3-carboxylate

3-O-tert-butyl 1-O-methyl 2-(6-amino-3-pyridinyl)propanedioate;3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]propanedioate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;(2,6-difluorophenyl)boronic acid;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-formylpyridine-3-carboxylate;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-methylpyridine-3-carboxylate;ethyl 4,6-dichloro-2-methylpyridine-3-carboxylate (PubChem CID 160812978) has the molecular formula C125H119BCl5F10N11O25 and a molecular weight of 2553.44 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 2-(6-amino-3-pyridinyl)propanedioate;3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]propanedioate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;(2,6-difluorophenyl)boronic acid;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-formylpyridine-3-carboxylate;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-methylpyridine-3-carboxylate;ethyl 4,6-dichloro-2-methylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: 3-O-tert-butyl 1-O-methyl 2-(6-amino-3-pyridinyl)propanedioate;3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]propanedioate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;(2,6-difluorophenyl)boronic acid;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-formylpyridine-3-carboxylate;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-methylpyridine-3-carboxylate;ethyl 4,6-dichloro-2-methylpyridine-3-carboxylate
• PubChem CID: 160812978
• Molecular Formula: C125H119BCl5F10N11O25
• Molecular Weight: 2553.44 g/mol
• Exact Mass: 2549.68
• IUPAC Name: 3-O-tert-butyl 1-O-methyl 2-(6-amino-3-pyridinyl)propanedioate;3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]propanedioate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;(2,6-difluorophenyl)boronic acid;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-formylpyridine-3-carboxylate;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-methylpyridine-3-carboxylate;ethyl 4,6-dichloro-2-methylpyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(Cl)cc(-c2c(F)cccc2F)nc1C.CCOC(=O)c1c(Cl)cc(-c2c(F)cccc2F)nc1C=O.CCOC(=O)c1c(Cl)cc(Cl)nc1C.COC(=O)C(C(=O)OC(C)(C)C)c1ccc(Cc2cc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)nc1.COC(=O)C(C(=O)OC(C)(C)C)c1ccc(N)nc1.COc1ccc(CN)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Cl)c3C2=O)c(OC)c1.OB(O)c1c(F)cccc1F
• InChI: InChI=1S/C36H35F2N3O7.C22H17ClF2N2O3.C15H10ClF2NO3.C15H12ClF2NO2.C13H18N2O4.C9H9Cl2NO2.C9H13NO2.C6H5BF2O2/c1-36(2,3)48-35(44)31(34(43)47-6)20-10-12-23(39-17-20)14-22-15-27(32-25(37)8-7-9-26(32)38)40-28-19-41(33(42)30(22)28)18-21-11-13-24(45-4)16-29(21)46-5;1-29-13-7-6-12(19(8-13)30-2)10-27-11-18-20(22(27)28)14(23)9-17(26-18)21-15(24)4-3-5-16(21)25;1-2-22-15(21)13-8(16)6-11(19-12(13)7-20)14-9(17)4-3-5-10(14)18;1-3-21-15(20)13-8(2)19-12(7-9(13)16)14-10(17)5-4-6-11(14)18;1-13(2,3)19-12(17)10(11(16)18-4)8-5-6-9(14)15-7-8;1-3-14-9(13)8-5(2)12-7(11)4-6(8)10;1-11-8-4-3-7(6-10)9(5-8)12-2;8-4-2-1-3-5(9)6(4)7(10)11/h7-13,15-17,31H,14,18-19H2,1-6H3;3-9H,10-11H2,1-2H3;3-7H,2H2,1H3;4-7H,3H2,1-2H3;5-7,10H,1-4H3,(H2,14,15);4H,3H2,1-2H3;3-5H,6,10H2,1-2H3;1-3,10-11H
• InChIKey: SENRGHKTLJUBFY-UHFFFAOYSA-N
• XLogP: 23.41
• TPSA: 479.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 31
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2553.44
LogP ≤ 5	23.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 2-(6-amino-3-pyridinyl)propanedioate;3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]propanedioate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;(2,6-difluorophenyl)boronic acid;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-formylpyridine-3-carboxylate;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-methylpyridine-3-carboxylate;ethyl 4,6-dichloro-2-methylpyridine-3-carboxylate?

The IUPAC name of 3-O-tert-butyl 1-O-methyl 2-(6-amino-3-pyridinyl)propanedioate;3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]propanedioate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;(2,6-difluorophenyl)boronic acid;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-formylpyridine-3-carboxylate;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-methylpyridine-3-carboxylate;ethyl 4,6-dichloro-2-methylpyridine-3-carboxylate (CID 160812978) is 3-O-tert-butyl 1-O-methyl 2-(6-amino-3-pyridinyl)propanedioate;3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]propanedioate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;(2,6-difluorophenyl)boronic acid;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-formylpyridine-3-carboxylate;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-methylpyridine-3-carboxylate;ethyl 4,6-dichloro-2-methylpyridine-3-carboxylate.

What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 2-(6-amino-3-pyridinyl)propanedioate;3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]propanedioate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;(2,6-difluorophenyl)boronic acid;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-formylpyridine-3-carboxylate;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-methylpyridine-3-carboxylate;ethyl 4,6-dichloro-2-methylpyridine-3-carboxylate?

The canonical SMILES for 3-O-tert-butyl 1-O-methyl 2-(6-amino-3-pyridinyl)propanedioate;3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]propanedioate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;(2,6-difluorophenyl)boronic acid;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-formylpyridine-3-carboxylate;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-methylpyridine-3-carboxylate;ethyl 4,6-dichloro-2-methylpyridine-3-carboxylate is CCOC(=O)c1c(Cl)cc(-c2c(F)cccc2F)nc1C.CCOC(=O)c1c(Cl)cc(-c2c(F)cccc2F)nc1C=O.CCOC(=O)c1c(Cl)cc(Cl)nc1C.COC(=O)C(C(=O)OC(C)(C)C)c1ccc(Cc2cc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)nc1.COC(=O)C(C(=O)OC(C)(C)C)c1ccc(N)nc1.COc1ccc(CN)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Cl)c3C2=O)c(OC)c1.OB(O)c1c(F)cccc1F.

What is the InChIKey of 3-O-tert-butyl 1-O-methyl 2-(6-amino-3-pyridinyl)propanedioate;3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]propanedioate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;(2,6-difluorophenyl)boronic acid;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-formylpyridine-3-carboxylate;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-methylpyridine-3-carboxylate;ethyl 4,6-dichloro-2-methylpyridine-3-carboxylate?

The InChIKey is SENRGHKTLJUBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F2N3O7.C22H17ClF2N2O3.C15H10ClF2NO3.C15H12ClF2NO2.C13H18N2O4.C9H9Cl2NO2.C9H13NO2.C6H5BF2O2/c1-36(2,3)48-35(44)31(34(43)47-6)20-10-12-23(39-17-20)14-22-15-27(32-25(37)8-7-9-26(32)38)40-28-19-41(33(42)30(22)28)18-21-11-13-24(45-4)16-29(21)46-5;1-29-13-7-6-12(19(8-13)30-2)10-27-11-18-20(22(27)28)14(23)9-17(26-18)21-15(24)4-3-5-16(21)25;1-2-22-15(21)13-8(16)6-11(19-12(13)7-20)14-9(17)4-3-5-10(14)18;1-3-21-15(20)13-8(2)19-12(7-9(13)16)14-10(17)5-4-6-11(14)18;1-13(2,3)19-12(17)10(11(16)18-4)8-5-6-9(14)15-7-8;1-3-14-9(13)8-5(2)12-7(11)4-6(8)10;1-11-8-4-3-7(6-10)9(5-8)12-2;8-4-2-1-3-5(9)6(4)7(10)11/h7-13,15-17,31H,14,18-19H2,1-6H3;3-9H,10-11H2,1-2H3;3-7H,2H2,1H3;4-7H,3H2,1-2H3;5-7,10H,1-4H3,(H2,14,15);4H,3H2,1-2H3;3-5H,6,10H2,1-2H3;1-3,10-11H.

What are the key properties of 3-O-tert-butyl 1-O-methyl 2-(6-amino-3-pyridinyl)propanedioate;3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]propanedioate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;(2,6-difluorophenyl)boronic acid;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-formylpyridine-3-carboxylate;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-methylpyridine-3-carboxylate;ethyl 4,6-dichloro-2-methylpyridine-3-carboxylate?

3-O-tert-butyl 1-O-methyl 2-(6-amino-3-pyridinyl)propanedioate;3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]propanedioate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;(2,6-difluorophenyl)boronic acid;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-formylpyridine-3-carboxylate;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-methylpyridine-3-carboxylate;ethyl 4,6-dichloro-2-methylpyridine-3-carboxylate has a molecular weight of 2553.44 g/mol, XLogP of 23.41, 31 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-tert-butyl 1-O-methyl 2-(6-amino-3-pyridinyl)propanedioate;3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]propanedioate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;(2,6-difluorophenyl)boronic acid;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-formylpyridine-3-carboxylate;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-methylpyridine-3-carboxylate;ethyl 4,6-dichloro-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 160812978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).