4-[[5-[(3S)-3-aminopiperidin-1-yl]-2-pyridinyl]methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;1-bromo-4-nitrobenzene;tert-butyl N-[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C130H151BrClF6N23O19 — CID 157372840

About 4-[[5-[(3S)-3-aminopiperidin-1-yl]-2-pyridinyl]methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;1-bromo-4-nitrobenzene;tert-butyl N-[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

4-[[5-[(3S)-3-aminopiperidin-1-yl]-2-pyridinyl]methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;1-bromo-4-nitrobenzene;tert-butyl N-[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 157372840) has the molecular formula C130H151BrClF6N23O19 and a molecular weight of 2569.12 g/mol. Its IUPAC name is 4-[[5-[(3S)-3-aminopiperidin-1-yl]-2-pyridinyl]methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;1-bromo-4-nitrobenzene;tert-butyl N-[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 4-[[5-[(3S)-3-aminopiperidin-1-yl]-2-pyridinyl]methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;1-bromo-4-nitrobenzene;tert-butyl N-[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 157372840
• Molecular Formula: C130H151BrClF6N23O19
• Molecular Weight: 2569.12 g/mol
• Exact Mass: 2566.03
• IUPAC Name: 4-[[5-[(3S)-3-aminopiperidin-1-yl]-2-pyridinyl]methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;1-bromo-4-nitrobenzene;tert-butyl N-[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCN(c2ccc(N)nc2)C1.CC(C)(C)OC(=O)N[C@H]1CCCN(c2ccc([N+](=O)[O-])nc2)C1.CC(C)(C)OC(=O)N[C@H]1CCCNC1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Cc4ccc(N5CCC[C@H](NC(=O)OC(C)(C)C)C5)cn4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Cl)c3C2=O)c(OC)c1.N[C@H]1CCCN(c2ccc(Cc3cc(-c4c(F)cccc4F)nc4c3C(=O)NC4)nc2)C1.O=[N+]([O-])c1ccc(Br)cc1
• InChI: InChI=1S/C38H41F2N5O5.C24H23F2N5O.C22H17ClF2N2O3.C15H22N4O4.C15H24N4O2.C10H20N2O2.C6H4BrNO2/c1-38(2,3)50-37(47)42-26-8-7-15-44(21-26)27-13-12-25(41-19-27)16-24-17-31(35-29(39)9-6-10-30(35)40)43-32-22-45(36(46)34(24)32)20-23-11-14-28(48-4)18-33(23)49-5;25-18-4-1-5-19(26)23(18)20-10-14(22-21(30-20)12-29-24(22)32)9-16-6-7-17(11-28-16)31-8-2-3-15(27)13-31;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;1-15(2,3)23-14(20)17-11-5-4-8-18(10-11)12-6-7-13(16-9-12)19(21)22;1-15(2,3)21-14(20)18-11-5-4-8-19(10-11)12-6-7-13(16)17-9-12;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;7-5-1-3-6(4-2-5)8(9)10/h6,9-14,17-19,26H,7-8,15-16,20-22H2,1-5H3,(H,42,47);1,4-7,10-11,15H,2-3,8-9,12-13,27H2,(H,29,32);3-9H,10-11H2,1-2H3;6-7,9,11H,4-5,8,10H2,1-3H3,(H,17,20);6-7,9,11H,4-5,8,10H2,1-3H3,(H2,16,17)(H,18,20);8,11H,4-7H2,1-3H3,(H,12,13);1-4H/t26-;15-;;2*11-;8-;/m00.000./s1
• InChIKey: BJYVHSLBQRAMAW-LSHIJDIHSA-N
• XLogP: 22.98
• TPSA: 513.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 25
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2569.12
LogP ≤ 5	22.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3S)-3-aminopiperidin-1-yl]-2-pyridinyl]methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;1-bromo-4-nitrobenzene;tert-butyl N-[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 4-[[5-[(3S)-3-aminopiperidin-1-yl]-2-pyridinyl]methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;1-bromo-4-nitrobenzene;tert-butyl N-[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 157372840) is 4-[[5-[(3S)-3-aminopiperidin-1-yl]-2-pyridinyl]methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;1-bromo-4-nitrobenzene;tert-butyl N-[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 4-[[5-[(3S)-3-aminopiperidin-1-yl]-2-pyridinyl]methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;1-bromo-4-nitrobenzene;tert-butyl N-[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 4-[[5-[(3S)-3-aminopiperidin-1-yl]-2-pyridinyl]methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;1-bromo-4-nitrobenzene;tert-butyl N-[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is CC(C)(C)OC(=O)N[C@H]1CCCN(c2ccc(N)nc2)C1.CC(C)(C)OC(=O)N[C@H]1CCCN(c2ccc([N+](=O)[O-])nc2)C1.CC(C)(C)OC(=O)N[C@H]1CCCNC1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Cc4ccc(N5CCC[C@H](NC(=O)OC(C)(C)C)C5)cn4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Cl)c3C2=O)c(OC)c1.N[C@H]1CCCN(c2ccc(Cc3cc(-c4c(F)cccc4F)nc4c3C(=O)NC4)nc2)C1.O=[N+]([O-])c1ccc(Br)cc1.

What is the InChIKey of 4-[[5-[(3S)-3-aminopiperidin-1-yl]-2-pyridinyl]methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;1-bromo-4-nitrobenzene;tert-butyl N-[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is BJYVHSLBQRAMAW-LSHIJDIHSA-N. The full InChI is InChI=1S/C38H41F2N5O5.C24H23F2N5O.C22H17ClF2N2O3.C15H22N4O4.C15H24N4O2.C10H20N2O2.C6H4BrNO2/c1-38(2,3)50-37(47)42-26-8-7-15-44(21-26)27-13-12-25(41-19-27)16-24-17-31(35-29(39)9-6-10-30(35)40)43-32-22-45(36(46)34(24)32)20-23-11-14-28(48-4)18-33(23)49-5;25-18-4-1-5-19(26)23(18)20-10-14(22-21(30-20)12-29-24(22)32)9-16-6-7-17(11-28-16)31-8-2-3-15(27)13-31;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;1-15(2,3)23-14(20)17-11-5-4-8-18(10-11)12-6-7-13(16-9-12)19(21)22;1-15(2,3)21-14(20)18-11-5-4-8-19(10-11)12-6-7-13(16)17-9-12;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;7-5-1-3-6(4-2-5)8(9)10/h6,9-14,17-19,26H,7-8,15-16,20-22H2,1-5H3,(H,42,47);1,4-7,10-11,15H,2-3,8-9,12-13,27H2,(H,29,32);3-9H,10-11H2,1-2H3;6-7,9,11H,4-5,8,10H2,1-3H3,(H,17,20);6-7,9,11H,4-5,8,10H2,1-3H3,(H2,16,17)(H,18,20);8,11H,4-7H2,1-3H3,(H,12,13);1-4H/t26-;15-;;2*11-;8-;/m00.000./s1.

What are the key properties of 4-[[5-[(3S)-3-aminopiperidin-1-yl]-2-pyridinyl]methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;1-bromo-4-nitrobenzene;tert-butyl N-[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

4-[[5-[(3S)-3-aminopiperidin-1-yl]-2-pyridinyl]methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;1-bromo-4-nitrobenzene;tert-butyl N-[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 2569.12 g/mol, XLogP of 22.98, 25 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(3S)-3-aminopiperidin-1-yl]-2-pyridinyl]methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;1-bromo-4-nitrobenzene;tert-butyl N-[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 157372840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).