5-[[6-[3-[3-[4-(6-cyano-3-pyridinyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyridine-2-carbonitrile

C45H37F6N11O4 — CID 90722647

About 5-[[6-[3-[3-[4-(6-cyano-3-pyridinyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyridine-2-carbonitrile

5-[[6-[3-[3-[4-(6-cyano-3-pyridinyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyridine-2-carbonitrile (PubChem CID 90722647) has the molecular formula C45H37F6N11O4 and a molecular weight of 909.85 g/mol. Its IUPAC name is 5-[[6-[3-[3-[4-(6-cyano-3-pyridinyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[6-[3-[3-[4-(6-cyano-3-pyridinyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyridine-2-carbonitrile
• PubChem CID: 90722647
• Molecular Formula: C45H37F6N11O4
• Molecular Weight: 909.85 g/mol
• Exact Mass: 909.29
• IUPAC Name: 5-[[6-[3-[3-[4-(6-cyano-3-pyridinyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyridine-2-carbonitrile
• SMILES: N#Cc1ccc(CC2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)N(CCCNCCCN2CC4=C(C2=O)C(c2ccc(C#N)nc2)NC(=O)N4c2cccc(C(F)(F)F)c2)C3)cn1
• InChI: InChI=1S/C45H37F6N11O4/c46-44(47,48)28-5-1-7-32(18-28)61-35-24-59(40(63)37(35)34(57-42(61)65)17-26-9-11-30(20-52)55-22-26)15-3-13-54-14-4-16-60-25-36-38(41(60)64)39(27-10-12-31(21-53)56-23-27)58-43(66)62(36)33-8-2-6-29(19-33)45(49,50)51/h1-2,5-12,18-19,22-23,34,39,54H,3-4,13-17,24-25H2,(H,57,65)(H,58,66)
• InChIKey: KWOIKMJJTDIBFJ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 190.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.85
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[3-[3-[4-(6-cyano-3-pyridinyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyridine-2-carbonitrile?

The IUPAC name of 5-[[6-[3-[3-[4-(6-cyano-3-pyridinyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyridine-2-carbonitrile (CID 90722647) is 5-[[6-[3-[3-[4-(6-cyano-3-pyridinyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyridine-2-carbonitrile.

What is the SMILES notation for 5-[[6-[3-[3-[4-(6-cyano-3-pyridinyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyridine-2-carbonitrile?

The canonical SMILES for 5-[[6-[3-[3-[4-(6-cyano-3-pyridinyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyridine-2-carbonitrile is N#Cc1ccc(CC2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)N(CCCNCCCN2CC4=C(C2=O)C(c2ccc(C#N)nc2)NC(=O)N4c2cccc(C(F)(F)F)c2)C3)cn1.

What is the InChIKey of 5-[[6-[3-[3-[4-(6-cyano-3-pyridinyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyridine-2-carbonitrile?

The InChIKey is KWOIKMJJTDIBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37F6N11O4/c46-44(47,48)28-5-1-7-32(18-28)61-35-24-59(40(63)37(35)34(57-42(61)65)17-26-9-11-30(20-52)55-22-26)15-3-13-54-14-4-16-60-25-36-38(41(60)64)39(27-10-12-31(21-53)56-23-27)58-43(66)62(36)33-8-2-6-29(19-33)45(49,50)51/h1-2,5-12,18-19,22-23,34,39,54H,3-4,13-17,24-25H2,(H,57,65)(H,58,66).

What are the key properties of 5-[[6-[3-[3-[4-(6-cyano-3-pyridinyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyridine-2-carbonitrile?

5-[[6-[3-[3-[4-(6-cyano-3-pyridinyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyridine-2-carbonitrile has a molecular weight of 909.85 g/mol, XLogP of 5.93, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[3-[3-[4-(6-cyano-3-pyridinyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 90722647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).