bis(2-chloro-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one);2,4-dichloro-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-fluoro-4-methylpyridin-2-amine;2-[(5-fluoro-4-methyl-2-pyridinyl)methyl]-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-methoxy-3-(3-tritylimidazol-4-yl)aniline

C161H135Cl4F2N23O8 — CID 158611316

About bis(2-chloro-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one);2,4-dichloro-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-fluoro-4-methylpyridin-2-amine;2-[(5-fluoro-4-methyl-2-pyridinyl)methyl]-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-methoxy-3-(3-tritylimidazol-4-yl)aniline

bis(2-chloro-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one);2,4-dichloro-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-fluoro-4-methylpyridin-2-amine;2-[(5-fluoro-4-methyl-2-pyridinyl)methyl]-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-methoxy-3-(3-tritylimidazol-4-yl)aniline (PubChem CID 158611316) has the molecular formula C161H135Cl4F2N23O8 and a molecular weight of 2699.81 g/mol. Its IUPAC name is bis(2-chloro-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one);2,4-dichloro-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-fluoro-4-methylpyridin-2-amine;2-[(5-fluoro-4-methyl-2-pyridinyl)methyl]-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-methoxy-3-(3-tritylimidazol-4-yl)aniline.

Molecular Properties

• Compound Name: bis(2-chloro-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one);2,4-dichloro-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-fluoro-4-methylpyridin-2-amine;2-[(5-fluoro-4-methyl-2-pyridinyl)methyl]-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-methoxy-3-(3-tritylimidazol-4-yl)aniline
• PubChem CID: 158611316
• Molecular Formula: C161H135Cl4F2N23O8
• Molecular Weight: 2699.81 g/mol
• Exact Mass: 2695.96
• IUPAC Name: bis(2-chloro-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one);2,4-dichloro-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-fluoro-4-methylpyridin-2-amine;2-[(5-fluoro-4-methyl-2-pyridinyl)methyl]-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-methoxy-3-(3-tritylimidazol-4-yl)aniline
• SMILES: CN1Cc2nc(Cl)cc(Cl)c2C1=O.COc1c(N)cccc1-c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.COc1c(Nc2cc(Cc3cc(C)c(F)cn3)nc3c2C(=O)N(C)C3)cccc1-c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.COc1c(Nc2cc(Cl)nc3c2C(=O)N(C)C3)cccc1-c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.COc1c(Nc2cc(Cl)nc3c2C(=O)N(C)C3)cccc1-c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1cc(N)ncc1F
• InChI: InChI=1S/C44H37FN6O2.2C37H30ClN5O2.C29H25N3O.C8H6Cl2N2O.C6H7FN2/c1-29-22-33(47-25-36(29)45)23-34-24-38(41-39(48-34)27-50(2)43(41)52)49-37-21-13-20-35(42(37)53-3)40-26-46-28-51(40)44(30-14-7-4-8-15-30,31-16-9-5-10-17-31)32-18-11-6-12-19-32;2*1-42-23-31-34(36(42)44)30(21-33(38)41-31)40-29-20-12-19-28(35(29)45-2)32-22-39-24-43(32)37(25-13-6-3-7-14-25,26-15-8-4-9-16-26)27-17-10-5-11-18-27;1-33-28-25(18-11-19-26(28)30)27-20-31-21-32(27)29(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24;1-12-3-5-7(8(12)13)4(9)2-6(10)11-5;1-4-2-6(8)9-3-5(4)7/h4-22,24-26,28H,23,27H2,1-3H3,(H,48,49);2*3-22,24H,23H2,1-2H3,(H,40,41);2-21H,30H2,1H3;2H,3H2,1H3;2-3H,1H3,(H2,8,9)
• InChIKey: HWWIDIFGNQDXGE-UHFFFAOYSA-N
• XLogP: 33.18
• TPSA: 354.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 32
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2699.81
LogP ≤ 5	33.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-chloro-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one);2,4-dichloro-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-fluoro-4-methylpyridin-2-amine;2-[(5-fluoro-4-methyl-2-pyridinyl)methyl]-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-methoxy-3-(3-tritylimidazol-4-yl)aniline?

The IUPAC name of bis(2-chloro-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one);2,4-dichloro-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-fluoro-4-methylpyridin-2-amine;2-[(5-fluoro-4-methyl-2-pyridinyl)methyl]-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-methoxy-3-(3-tritylimidazol-4-yl)aniline (CID 158611316) is bis(2-chloro-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one);2,4-dichloro-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-fluoro-4-methylpyridin-2-amine;2-[(5-fluoro-4-methyl-2-pyridinyl)methyl]-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-methoxy-3-(3-tritylimidazol-4-yl)aniline.

What is the SMILES notation for bis(2-chloro-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one);2,4-dichloro-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-fluoro-4-methylpyridin-2-amine;2-[(5-fluoro-4-methyl-2-pyridinyl)methyl]-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-methoxy-3-(3-tritylimidazol-4-yl)aniline?

The canonical SMILES for bis(2-chloro-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one);2,4-dichloro-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-fluoro-4-methylpyridin-2-amine;2-[(5-fluoro-4-methyl-2-pyridinyl)methyl]-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-methoxy-3-(3-tritylimidazol-4-yl)aniline is CN1Cc2nc(Cl)cc(Cl)c2C1=O.COc1c(N)cccc1-c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.COc1c(Nc2cc(Cc3cc(C)c(F)cn3)nc3c2C(=O)N(C)C3)cccc1-c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.COc1c(Nc2cc(Cl)nc3c2C(=O)N(C)C3)cccc1-c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.COc1c(Nc2cc(Cl)nc3c2C(=O)N(C)C3)cccc1-c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1cc(N)ncc1F.

What is the InChIKey of bis(2-chloro-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one);2,4-dichloro-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-fluoro-4-methylpyridin-2-amine;2-[(5-fluoro-4-methyl-2-pyridinyl)methyl]-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-methoxy-3-(3-tritylimidazol-4-yl)aniline?

The InChIKey is HWWIDIFGNQDXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37FN6O2.2C37H30ClN5O2.C29H25N3O.C8H6Cl2N2O.C6H7FN2/c1-29-22-33(47-25-36(29)45)23-34-24-38(41-39(48-34)27-50(2)43(41)52)49-37-21-13-20-35(42(37)53-3)40-26-46-28-51(40)44(30-14-7-4-8-15-30,31-16-9-5-10-17-31)32-18-11-6-12-19-32;2*1-42-23-31-34(36(42)44)30(21-33(38)41-31)40-29-20-12-19-28(35(29)45-2)32-22-39-24-43(32)37(25-13-6-3-7-14-25,26-15-8-4-9-16-26)27-17-10-5-11-18-27;1-33-28-25(18-11-19-26(28)30)27-20-31-21-32(27)29(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24;1-12-3-5-7(8(12)13)4(9)2-6(10)11-5;1-4-2-6(8)9-3-5(4)7/h4-22,24-26,28H,23,27H2,1-3H3,(H,48,49);2*3-22,24H,23H2,1-2H3,(H,40,41);2-21H,30H2,1H3;2H,3H2,1H3;2-3H,1H3,(H2,8,9).

What are the key properties of bis(2-chloro-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one);2,4-dichloro-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-fluoro-4-methylpyridin-2-amine;2-[(5-fluoro-4-methyl-2-pyridinyl)methyl]-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-methoxy-3-(3-tritylimidazol-4-yl)aniline?

bis(2-chloro-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one);2,4-dichloro-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-fluoro-4-methylpyridin-2-amine;2-[(5-fluoro-4-methyl-2-pyridinyl)methyl]-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-methoxy-3-(3-tritylimidazol-4-yl)aniline has a molecular weight of 2699.81 g/mol, XLogP of 33.18, 32 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-chloro-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one);2,4-dichloro-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;5-fluoro-4-methylpyridin-2-amine;2-[(5-fluoro-4-methyl-2-pyridinyl)methyl]-4-[2-methoxy-3-(3-tritylimidazol-4-yl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-methoxy-3-(3-tritylimidazol-4-yl)aniline is sourced from PubChem (CID 158611316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).