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

C46H39F6N9O4 — CID 163814050

About 4-[(4R)-6-[3-[2-[(4R)-4-(4-cyanophenyl)-1-[3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]ethylamino]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-[(4R)-4-(4-cyanophenyl)-1-[3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]ethylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile (PubChem CID 163814050) has the molecular formula C46H39F6N9O4 and a molecular weight of 895.87 g/mol. Its IUPAC name is 4-[(4R)-6-[3-[2-[(4R)-4-(4-cyanophenyl)-1-[3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]ethylamino]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-[(4R)-4-(4-cyanophenyl)-1-[3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]ethylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
• PubChem CID: 163814050
• Molecular Formula: C46H39F6N9O4
• Molecular Weight: 895.87 g/mol
• Exact Mass: 895.30
• IUPAC Name: 4-[(4R)-6-[3-[2-[(4R)-4-(4-cyanophenyl)-1-[3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]ethylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
• SMILES: CC1C=C(N2C(=O)N[C@H](c3ccc(C#N)cc3)C3=C2CN(CCNCCCN2CC4=C(C2=O)[C@@H](c2ccc(C#N)cc2)NC(=O)N4c2cccc(C(F)(F)F)c2)C3=O)C=C(C(F)(F)F)C1
• InChI: InChI=1S/C46H39F6N9O4/c1-26-18-32(46(50,51)52)21-34(19-26)61-36-25-59(42(63)38(36)40(57-44(61)65)30-12-8-28(23-54)9-13-30)17-15-55-14-3-16-58-24-35-37(41(58)62)39(29-10-6-27(22-53)7-11-29)56-43(64)60(35)33-5-2-4-31(20-33)45(47,48)49/h2,4-13,19-21,26,39-40,55H,3,14-18,24-25H2,1H3,(H,56,64)(H,57,65)/t26?,39-,40-/m1/s1
• InChIKey: NPTYVWSSPNMVEM-NDYZMHGNSA-N
• XLogP: 7.07
• TPSA: 164.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.87
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
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-[3-[2-[(4R)-4-(4-cyanophenyl)-1-[3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]ethylamino]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-[(4R)-4-(4-cyanophenyl)-1-[3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]ethylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile (CID 163814050) is 4-[(4R)-6-[3-[2-[(4R)-4-(4-cyanophenyl)-1-[3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]ethylamino]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-[(4R)-4-(4-cyanophenyl)-1-[3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]ethylamino]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-[(4R)-4-(4-cyanophenyl)-1-[3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]ethylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile is CC1C=C(N2C(=O)N[C@H](c3ccc(C#N)cc3)C3=C2CN(CCNCCCN2CC4=C(C2=O)[C@@H](c2ccc(C#N)cc2)NC(=O)N4c2cccc(C(F)(F)F)c2)C3=O)C=C(C(F)(F)F)C1.

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

The InChIKey is NPTYVWSSPNMVEM-NDYZMHGNSA-N. The full InChI is InChI=1S/C46H39F6N9O4/c1-26-18-32(46(50,51)52)21-34(19-26)61-36-25-59(42(63)38(36)40(57-44(61)65)30-12-8-28(23-54)9-13-30)17-15-55-14-3-16-58-24-35-37(41(58)62)39(29-10-6-27(22-53)7-11-29)56-43(64)60(35)33-5-2-4-31(20-33)45(47,48)49/h2,4-13,19-21,26,39-40,55H,3,14-18,24-25H2,1H3,(H,56,64)(H,57,65)/t26?,39-,40-/m1/s1.

What are the key properties of 4-[(4R)-6-[3-[2-[(4R)-4-(4-cyanophenyl)-1-[3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]ethylamino]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-[(4R)-4-(4-cyanophenyl)-1-[3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]ethylamino]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 895.87 g/mol, XLogP of 7.07, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R)-6-[3-[2-[(4R)-4-(4-cyanophenyl)-1-[3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]ethylamino]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 163814050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).