4-[(4R)-6-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile

C48H49F3N6O4 — CID 42605761

About 4-[(4R)-6-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile

4-[(4R)-6-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile (PubChem CID 42605761) has the molecular formula C48H49F3N6O4 and a molecular weight of 830.95 g/mol. Its IUPAC name is 4-[(4R)-6-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decyl]-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-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
• PubChem CID: 42605761
• Molecular Formula: C48H49F3N6O4
• Molecular Weight: 830.95 g/mol
• Exact Mass: 830.38
• IUPAC Name: 4-[(4R)-6-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
• SMILES: CN(CCCCCCCCCCN1CC2=C(C1=O)[C@@H](c1ccc(C#N)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1)Cc1cnc(C(O)(c2ccccc2)c2ccccc2)o1
• InChI: InChI=1S/C48H49F3N6O4/c1-55(32-40-31-53-45(61-40)47(60,36-17-10-8-11-18-36)37-19-12-9-13-20-37)27-14-6-4-2-3-5-7-15-28-56-33-41-42(44(56)58)43(35-25-23-34(30-52)24-26-35)54-46(59)57(41)39-22-16-21-38(29-39)48(49,50)51/h8-13,16-26,29,31,43,60H,2-7,14-15,27-28,32-33H2,1H3,(H,54,59)/t43-/m1/s1
• InChIKey: MLFAMZIZSWBDBW-VZUYHUTRSA-N
• XLogP: 9.47
• TPSA: 125.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.95
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-6-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decyl]-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-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile (CID 42605761) is 4-[(4R)-6-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decyl]-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-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decyl]-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-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile is CN(CCCCCCCCCCN1CC2=C(C1=O)[C@@H](c1ccc(C#N)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1)Cc1cnc(C(O)(c2ccccc2)c2ccccc2)o1.

What is the InChIKey of 4-[(4R)-6-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile?

The InChIKey is MLFAMZIZSWBDBW-VZUYHUTRSA-N. The full InChI is InChI=1S/C48H49F3N6O4/c1-55(32-40-31-53-45(61-40)47(60,36-17-10-8-11-18-36)37-19-12-9-13-20-37)27-14-6-4-2-3-5-7-15-28-56-33-41-42(44(56)58)43(35-25-23-34(30-52)24-26-35)54-46(59)57(41)39-22-16-21-38(29-39)48(49,50)51/h8-13,16-26,29,31,43,60H,2-7,14-15,27-28,32-33H2,1H3,(H,54,59)/t43-/m1/s1.

What are the key properties of 4-[(4R)-6-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile?

4-[(4R)-6-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 830.95 g/mol, XLogP of 9.47, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R)-6-[10-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]decyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 42605761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).