2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6-[2-(trimethylazaniumyl)ethyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium

C57H63F6N11O4+2 — CID 25174738

About 2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6-[2-(trimethylazaniumyl)ethyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium

2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6-[2-(trimethylazaniumyl)ethyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium (PubChem CID 25174738) has the molecular formula C57H63F6N11O4+2 and a molecular weight of 1080.19 g/mol. Its IUPAC name is 2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6-[2-(trimethylazaniumyl)ethyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6-[2-(trimethylazaniumyl)ethyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium
• PubChem CID: 25174738
• Molecular Formula: C57H63F6N11O4+2
• Molecular Weight: 1080.19 g/mol
• Exact Mass: 1079.50
• IUPAC Name: 2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6-[2-(trimethylazaniumyl)ethyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium
• SMILES: CN(CCCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)N(CC[N+](C)(C)C)C2)[C@H]1c1ccc(C#N)cc1)CCCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)N(CC[N+](C)(C)C)C2)[C@H]1c1ccc(C#N)cc1
• InChI: InChI=1S/C57H63F6N11O4/c1-66(24-10-26-69-50(40-20-16-38(34-64)17-21-40)48-46(36-67(52(48)75)28-30-73(2,3)4)71(54(69)77)44-14-8-12-42(32-44)56(58,59)60)25-11-27-70-51(41-22-18-39(35-65)19-23-41)49-47(37-68(53(49)76)29-31-74(5,6)7)72(55(70)78)45-15-9-13-43(33-45)57(61,62)63/h8-9,12-23,32-33,50-51H,10-11,24-31,36-37H2,1-7H3/q+2/t50-,51-/m1/s1
• InChIKey: FIRZKOJRWOEOGF-IKLFXBHTSA-N
• XLogP: 8.45
• TPSA: 138.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.19
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6-[2-(trimethylazaniumyl)ethyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium?

The IUPAC name of 2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6-[2-(trimethylazaniumyl)ethyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium (CID 25174738) is 2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6-[2-(trimethylazaniumyl)ethyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium.

What is the SMILES notation for 2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6-[2-(trimethylazaniumyl)ethyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium?

The canonical SMILES for 2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6-[2-(trimethylazaniumyl)ethyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium is CN(CCCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)N(CC[N+](C)(C)C)C2)[C@H]1c1ccc(C#N)cc1)CCCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)N(CC[N+](C)(C)C)C2)[C@H]1c1ccc(C#N)cc1.

What is the InChIKey of 2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6-[2-(trimethylazaniumyl)ethyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium?

The InChIKey is FIRZKOJRWOEOGF-IKLFXBHTSA-N. The full InChI is InChI=1S/C57H63F6N11O4/c1-66(24-10-26-69-50(40-20-16-38(34-64)17-21-40)48-46(36-67(52(48)75)28-30-73(2,3)4)71(54(69)77)44-14-8-12-42(32-44)56(58,59)60)25-11-27-70-51(41-22-18-39(35-65)19-23-41)49-47(37-68(53(49)76)29-31-74(5,6)7)72(55(70)78)45-15-9-13-43(33-45)57(61,62)63/h8-9,12-23,32-33,50-51H,10-11,24-31,36-37H2,1-7H3/q+2/t50-,51-/m1/s1.

What are the key properties of 2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6-[2-(trimethylazaniumyl)ethyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium?

2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6-[2-(trimethylazaniumyl)ethyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium has a molecular weight of 1080.19 g/mol, XLogP of 8.45, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6-[2-(trimethylazaniumyl)ethyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium is sourced from PubChem (CID 25174738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).