4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetic acid;methyl 2-(6-amino-3-pyridinyl)acetate;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]acetate;methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetate;2,2,2-trifluoroacetaldehyde

C106H87ClF11N13O17 — CID 159653798

About 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetic acid;methyl 2-(6-amino-3-pyridinyl)acetate;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]acetate;methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetate;2,2,2-trifluoroacetaldehyde

4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetic acid;methyl 2-(6-amino-3-pyridinyl)acetate;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]acetate;methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetate;2,2,2-trifluoroacetaldehyde (PubChem CID 159653798) has the molecular formula C106H87ClF11N13O17 and a molecular weight of 2059.37 g/mol. Its IUPAC name is 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetic acid;methyl 2-(6-amino-3-pyridinyl)acetate;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]acetate;methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetic acid;methyl 2-(6-amino-3-pyridinyl)acetate;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]acetate;methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159653798
• Molecular Formula: C106H87ClF11N13O17
• Molecular Weight: 2059.37 g/mol
• Exact Mass: 2057.59
• IUPAC Name: 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetic acid;methyl 2-(6-amino-3-pyridinyl)acetate;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]acetate;methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetate;2,2,2-trifluoroacetaldehyde
• SMILES: COC(=O)Cc1ccc(Cc2cc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)nc1.COC(=O)Cc1ccc(Cc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1.COC(=O)Cc1ccc(N)nc1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Cl)c3C2=O)c(OC)c1.O=C(O)Cc1ccc(Cc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1.O=CC(F)(F)F
• InChI: InChI=1S/C31H27F2N3O5.C22H17ClF2N2O3.C22H17F2N3O3.C21H15F2N3O3.C8H10N2O2.C2HF3O/c1-39-22-10-8-19(27(14-22)40-2)16-36-17-26-29(31(36)38)20(12-21-9-7-18(15-34-21)11-28(37)41-3)13-25(35-26)30-23(32)5-4-6-24(30)33;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;1-30-19(28)7-12-5-6-14(25-10-12)8-13-9-17(21-15(23)3-2-4-16(21)24)27-18-11-26-22(29)20(13)18;22-14-2-1-3-15(23)20(14)16-8-12(19-17(26-16)10-25-21(19)29)7-13-5-4-11(9-24-13)6-18(27)28;1-12-8(11)4-6-2-3-7(9)10-5-6;3-2(4,5)1-6/h4-10,13-15H,11-12,16-17H2,1-3H3;3-9H,10-11H2,1-2H3;2-6,9-10H,7-8,11H2,1H3,(H,26,29);1-5,8-9H,6-7,10H2,(H,25,29)(H,27,28);2-3,5H,4H2,1H3,(H2,9,10);1H
• InChIKey: MRXMCCWLPYXUDI-UHFFFAOYSA-N
• XLogP: 16.74
• TPSA: 398.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2059.37
LogP ≤ 5	16.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetic acid;methyl 2-(6-amino-3-pyridinyl)acetate;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]acetate;methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetic acid;methyl 2-(6-amino-3-pyridinyl)acetate;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]acetate;methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetate;2,2,2-trifluoroacetaldehyde (CID 159653798) is 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetic acid;methyl 2-(6-amino-3-pyridinyl)acetate;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]acetate;methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetic acid;methyl 2-(6-amino-3-pyridinyl)acetate;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]acetate;methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetic acid;methyl 2-(6-amino-3-pyridinyl)acetate;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]acetate;methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetate;2,2,2-trifluoroacetaldehyde is COC(=O)Cc1ccc(Cc2cc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)nc1.COC(=O)Cc1ccc(Cc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1.COC(=O)Cc1ccc(N)nc1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Cl)c3C2=O)c(OC)c1.O=C(O)Cc1ccc(Cc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1.O=CC(F)(F)F.

What is the InChIKey of 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetic acid;methyl 2-(6-amino-3-pyridinyl)acetate;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]acetate;methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetate;2,2,2-trifluoroacetaldehyde?

The InChIKey is MRXMCCWLPYXUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N3O5.C22H17ClF2N2O3.C22H17F2N3O3.C21H15F2N3O3.C8H10N2O2.C2HF3O/c1-39-22-10-8-19(27(14-22)40-2)16-36-17-26-29(31(36)38)20(12-21-9-7-18(15-34-21)11-28(37)41-3)13-25(35-26)30-23(32)5-4-6-24(30)33;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;1-30-19(28)7-12-5-6-14(25-10-12)8-13-9-17(21-15(23)3-2-4-16(21)24)27-18-11-26-22(29)20(13)18;22-14-2-1-3-15(23)20(14)16-8-12(19-17(26-16)10-25-21(19)29)7-13-5-4-11(9-24-13)6-18(27)28;1-12-8(11)4-6-2-3-7(9)10-5-6;3-2(4,5)1-6/h4-10,13-15H,11-12,16-17H2,1-3H3;3-9H,10-11H2,1-2H3;2-6,9-10H,7-8,11H2,1H3,(H,26,29);1-5,8-9H,6-7,10H2,(H,25,29)(H,27,28);2-3,5H,4H2,1H3,(H2,9,10);1H.

What are the key properties of 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetic acid;methyl 2-(6-amino-3-pyridinyl)acetate;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]acetate;methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetate;2,2,2-trifluoroacetaldehyde?

4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetic acid;methyl 2-(6-amino-3-pyridinyl)acetate;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]acetate;methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetate;2,2,2-trifluoroacetaldehyde has a molecular weight of 2059.37 g/mol, XLogP of 16.74, 26 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetic acid;methyl 2-(6-amino-3-pyridinyl)acetate;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]acetate;methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]acetate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159653798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).