(6R)-6-(4-cyanophenyl)-5-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-dimethylazaniumyl]propylcarbamoyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxylate

C48H41F6N9O6 — CID 24829510

About (6R)-6-(4-cyanophenyl)-5-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-dimethylazaniumyl]propylcarbamoyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxylate

(6R)-6-(4-cyanophenyl)-5-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-dimethylazaniumyl]propylcarbamoyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxylate (PubChem CID 24829510) has the molecular formula C48H41F6N9O6 and a molecular weight of 953.90 g/mol. Its IUPAC name is (6R)-6-(4-cyanophenyl)-5-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-dimethylazaniumyl]propylcarbamoyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: (6R)-6-(4-cyanophenyl)-5-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-dimethylazaniumyl]propylcarbamoyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxylate
• PubChem CID: 24829510
• Molecular Formula: C48H41F6N9O6
• Molecular Weight: 953.90 g/mol
• Exact Mass: 953.31
• IUPAC Name: (6R)-6-(4-cyanophenyl)-5-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-dimethylazaniumyl]propylcarbamoyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxylate
• SMILES: C[N+](C)(CCCNC(=O)C1=C(C(=O)[O-])N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)cc1)CCCN1CC2=C(C1=O)[C@@H](c1ccc(C#N)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C48H41F6N9O6/c1-63(2,22-6-20-60-27-36-37(43(60)65)39(30-15-11-28(25-55)12-16-30)58-45(68)61(36)34-9-3-7-32(23-34)47(49,50)51)21-5-19-57-42(64)38-40(31-17-13-29(26-56)14-18-31)59-46(69)62(41(38)44(66)67)35-10-4-8-33(24-35)48(52,53)54/h3-4,7-18,23-24,39-40H,5-6,19-22,27H2,1-2H3,(H3-,57,58,59,64,66,67,68,69)/t39-,40-/m1/s1
• InChIKey: AEYDEJSFSKRPAN-XRSDMRJBSA-N
• XLogP: 5.78
• TPSA: 201.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.90
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R)-6-(4-cyanophenyl)-5-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-dimethylazaniumyl]propylcarbamoyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxylate (CID 24829510) is (6R)-6-(4-cyanophenyl)-5-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-dimethylazaniumyl]propylcarbamoyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxylate.

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

The canonical SMILES for (6R)-6-(4-cyanophenyl)-5-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-dimethylazaniumyl]propylcarbamoyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxylate is C[N+](C)(CCCNC(=O)C1=C(C(=O)[O-])N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)cc1)CCCN1CC2=C(C1=O)[C@@H](c1ccc(C#N)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1.

What is the InChIKey of (6R)-6-(4-cyanophenyl)-5-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-dimethylazaniumyl]propylcarbamoyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxylate?

The InChIKey is AEYDEJSFSKRPAN-XRSDMRJBSA-N. The full InChI is InChI=1S/C48H41F6N9O6/c1-63(2,22-6-20-60-27-36-37(43(60)65)39(30-15-11-28(25-55)12-16-30)58-45(68)61(36)34-9-3-7-32(23-34)47(49,50)51)21-5-19-57-42(64)38-40(31-17-13-29(26-56)14-18-31)59-46(69)62(41(38)44(66)67)35-10-4-8-33(24-35)48(52,53)54/h3-4,7-18,23-24,39-40H,5-6,19-22,27H2,1-2H3,(H3-,57,58,59,64,66,67,68,69)/t39-,40-/m1/s1.

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

(6R)-6-(4-cyanophenyl)-5-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-dimethylazaniumyl]propylcarbamoyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxylate has a molecular weight of 953.90 g/mol, XLogP of 5.78, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-(4-cyanophenyl)-5-[3-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-dimethylazaniumyl]propylcarbamoyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxylate is sourced from PubChem (CID 24829510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).