bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;butanedioic acid

C52H48F6N9O8+ — CID 24831296

About bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;butanedioic acid

bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;butanedioic acid (PubChem CID 24831296) has the molecular formula C52H48F6N9O8+ and a molecular weight of 1041.00 g/mol. Its IUPAC name is bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;butanedioic acid.

Molecular Properties

• Compound Name: bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;butanedioic acid
• PubChem CID: 24831296
• Molecular Formula: C52H48F6N9O8+
• Molecular Weight: 1041.00 g/mol
• Exact Mass: 1040.35
• IUPAC Name: bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;butanedioic acid
• SMILES: C[N+](C)(CCCN1CC2=C(C1=O)[C@@H](c1ccc(C#N)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1)CCCN1CC2=C(C1=O)[C@@H](c1ccc(C#N)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1.O=C(O)CCC(=O)O
• InChI: InChI=1S/C48H41F6N9O4.C4H6O4/c1-63(2,21-5-19-59-27-37-39(43(59)64)41(31-15-11-29(25-55)12-16-31)57-45(66)61(37)35-9-3-7-33(23-35)47(49,50)51)22-6-20-60-28-38-40(44(60)65)42(32-17-13-30(26-56)14-18-32)58-46(67)62(38)36-10-4-8-34(24-36)48(52,53)54;5-3(6)1-2-4(7)8/h3-4,7-18,23-24,41-42H,5-6,19-22,27-28H2,1-2H3,(H-,57,58,66,67);1-2H2,(H,5,6)(H,7,8)/p+1/t41-,42-;/m1./s1
• InChIKey: AJABSOZOQJFCTP-FSYWDRBWSA-O
• XLogP: 7.69
• TPSA: 227.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.00
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;butanedioic acid (CID 24831296) is bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;butanedioic acid.

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

The canonical SMILES for bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;butanedioic acid is C[N+](C)(CCCN1CC2=C(C1=O)[C@@H](c1ccc(C#N)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1)CCCN1CC2=C(C1=O)[C@@H](c1ccc(C#N)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1.O=C(O)CCC(=O)O.

What is the InChIKey of bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;butanedioic acid?

The InChIKey is AJABSOZOQJFCTP-FSYWDRBWSA-O. The full InChI is InChI=1S/C48H41F6N9O4.C4H6O4/c1-63(2,21-5-19-59-27-37-39(43(59)64)41(31-15-11-29(25-55)12-16-31)57-45(66)61(37)35-9-3-7-33(23-35)47(49,50)51)22-6-20-60-28-38-40(44(60)65)42(32-17-13-30(26-56)14-18-32)58-46(67)62(38)36-10-4-8-34(24-36)48(52,53)54;5-3(6)1-2-4(7)8/h3-4,7-18,23-24,41-42H,5-6,19-22,27-28H2,1-2H3,(H-,57,58,66,67);1-2H2,(H,5,6)(H,7,8)/p+1/t41-,42-;/m1./s1.

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

bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;butanedioic acid has a molecular weight of 1041.00 g/mol, XLogP of 7.69, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;butanedioic acid is sourced from PubChem (CID 24831296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).