4-[(4R)-6-[3-[2-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-1,3-dihydroisoindol-2-ium-2-yl]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile

C54H44F6N9O4+ — CID 42607166

About 4-[(4R)-6-[3-[2-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-1,3-dihydroisoindol-2-ium-2-yl]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile

4-[(4R)-6-[3-[2-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-1,3-dihydroisoindol-2-ium-2-yl]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile (PubChem CID 42607166) has the molecular formula C54H44F6N9O4+ and a molecular weight of 996.99 g/mol. Its IUPAC name is 4-[(4R)-6-[3-[2-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-1,3-dihydroisoindol-2-ium-2-yl]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(4R)-6-[3-[2-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-1,3-dihydroisoindol-2-ium-2-yl]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
• PubChem CID: 42607166
• Molecular Formula: C54H44F6N9O4+
• Molecular Weight: 996.99 g/mol
• Exact Mass: 996.34
• IUPAC Name: 4-[(4R)-6-[3-[2-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-1,3-dihydroisoindol-2-ium-2-yl]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
• SMILES: N#Cc1ccc([C@H]2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)N(CCC[N+]2(CCCN4CC5=C(C4=O)[C@@H](c4ccc(C#N)cc4)NC(=O)N5c4cccc(C(F)(F)F)c4)Cc4ccccc4C2)C3)cc1
• InChI: InChI=1S/C54H43F6N9O4/c55-53(56,57)39-9-3-11-41(25-39)67-43-29-65(49(70)45(43)47(63-51(67)72)35-17-13-33(27-61)14-18-35)21-5-23-69(31-37-7-1-2-8-38(37)32-69)24-6-22-66-30-44-46(50(66)71)48(36-19-15-34(28-62)16-20-36)64-52(73)68(44)42-12-4-10-40(26-42)54(58,59)60/h1-4,7-20,25-26,47-48H,5-6,21-24,29-32H2,(H-,63,64,72,73)/p+1/t47-,48-/m1/s1
• InChIKey: FNZYDSKNHOISCR-URZIEALYSA-O
• XLogP: 9.21
• TPSA: 152.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.99
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-6-[3-[2-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-1,3-dihydroisoindol-2-ium-2-yl]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 4-[(4R)-6-[3-[2-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-1,3-dihydroisoindol-2-ium-2-yl]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile (CID 42607166) is 4-[(4R)-6-[3-[2-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-1,3-dihydroisoindol-2-ium-2-yl]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 4-[(4R)-6-[3-[2-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-1,3-dihydroisoindol-2-ium-2-yl]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 4-[(4R)-6-[3-[2-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-1,3-dihydroisoindol-2-ium-2-yl]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile is N#Cc1ccc([C@H]2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)N(CCC[N+]2(CCCN4CC5=C(C4=O)[C@@H](c4ccc(C#N)cc4)NC(=O)N5c4cccc(C(F)(F)F)c4)Cc4ccccc4C2)C3)cc1.

What is the InChIKey of 4-[(4R)-6-[3-[2-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-1,3-dihydroisoindol-2-ium-2-yl]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile?

The InChIKey is FNZYDSKNHOISCR-URZIEALYSA-O. The full InChI is InChI=1S/C54H43F6N9O4/c55-53(56,57)39-9-3-11-41(25-39)67-43-29-65(49(70)45(43)47(63-51(67)72)35-17-13-33(27-61)14-18-35)21-5-23-69(31-37-7-1-2-8-38(37)32-69)24-6-22-66-30-44-46(50(66)71)48(36-19-15-34(28-62)16-20-36)64-52(73)68(44)42-12-4-10-40(26-42)54(58,59)60/h1-4,7-20,25-26,47-48H,5-6,21-24,29-32H2,(H-,63,64,72,73)/p+1/t47-,48-/m1/s1.

What are the key properties of 4-[(4R)-6-[3-[2-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-1,3-dihydroisoindol-2-ium-2-yl]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile?

4-[(4R)-6-[3-[2-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-1,3-dihydroisoindol-2-ium-2-yl]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 996.99 g/mol, XLogP of 9.21, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R)-6-[3-[2-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-1,3-dihydroisoindol-2-ium-2-yl]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 42607166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).