5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile;5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;5-[6-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-(1-formylpiperidin-4-yl)oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile

C128H131F8N25O8 — CID 157335960

About 5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile;5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;5-[6-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-(1-formylpiperidin-4-yl)oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile

5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile;5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;5-[6-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-(1-formylpiperidin-4-yl)oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile (PubChem CID 157335960) has the molecular formula C128H131F8N25O8 and a molecular weight of 2299.61 g/mol. Its IUPAC name is 5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile;5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;5-[6-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-(1-formylpiperidin-4-yl)oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile;5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;5-[6-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-(1-formylpiperidin-4-yl)oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile
• PubChem CID: 157335960
• Molecular Formula: C128H131F8N25O8
• Molecular Weight: 2299.61 g/mol
• Exact Mass: 2298.05
• IUPAC Name: 5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile;5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;5-[6-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-(1-formylpiperidin-4-yl)oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile
• SMILES: CC1CN(c2ccc(C3=Nc4c(ncnc4-c4ccc(OC5CCN(C(=O)CO)CC5)c(C#N)c4)C3)cc2)CCN1CCF.N#Cc1cc(-c2ncnc3c2N=C(c2ccc(C4CCN(CC(F)(F)F)CC4)cc2)C3)ccc1OC1CCN(C=O)CC1.N#Cc1cc(-c2ncnc3c2N=C(c2ccc(C4CCN(CC(F)F)CC4)cc2)C3)ccc1OC1CCN(C=O)CC1.N#Cc1cc(-c2ncnc3c2N=C(c2ccc(C4CCN(CC(F)F)CC4)cc2)C3)ccc1OC1CCNCC1
• InChI: InChI=1S/C33H36FN7O3.C32H31F3N6O2.C32H32F2N6O2.C31H32F2N6O/c1-22-19-41(15-14-39(22)13-10-34)26-5-2-23(3-6-26)28-17-29-33(38-28)32(37-21-36-29)24-4-7-30(25(16-24)18-35)44-27-8-11-40(12-9-27)31(43)20-42;33-32(34,35)18-40-11-7-22(8-12-40)21-1-3-23(4-2-21)27-16-28-31(39-27)30(38-19-37-28)24-5-6-29(25(15-24)17-36)43-26-9-13-41(20-42)14-10-26;33-30(34)18-39-11-7-22(8-12-39)21-1-3-23(4-2-21)27-16-28-32(38-27)31(37-19-36-28)24-5-6-29(25(15-24)17-35)42-26-9-13-40(20-41)14-10-26;32-29(33)18-39-13-9-21(10-14-39)20-1-3-22(4-2-20)26-16-27-31(38-26)30(37-19-36-27)23-5-6-28(24(15-23)17-34)40-25-7-11-35-12-8-25/h2-7,16,21-22,27,42H,8-15,17,19-20H2,1H3;1-6,15,19-20,22,26H,7-14,16,18H2;1-6,15,19-20,22,26,30H,7-14,16,18H2;1-6,15,19,21,25,29,35H,7-14,16,18H2
• InChIKey: BFVMGKHGQFOOON-UHFFFAOYSA-N
• XLogP: 19.37
• TPSA: 394.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2299.61
LogP ≤ 5	19.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile;5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;5-[6-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-(1-formylpiperidin-4-yl)oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile;5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;5-[6-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-(1-formylpiperidin-4-yl)oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile (CID 157335960) is 5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile;5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;5-[6-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-(1-formylpiperidin-4-yl)oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile;5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;5-[6-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-(1-formylpiperidin-4-yl)oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile;5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;5-[6-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-(1-formylpiperidin-4-yl)oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile is CC1CN(c2ccc(C3=Nc4c(ncnc4-c4ccc(OC5CCN(C(=O)CO)CC5)c(C#N)c4)C3)cc2)CCN1CCF.N#Cc1cc(-c2ncnc3c2N=C(c2ccc(C4CCN(CC(F)(F)F)CC4)cc2)C3)ccc1OC1CCN(C=O)CC1.N#Cc1cc(-c2ncnc3c2N=C(c2ccc(C4CCN(CC(F)F)CC4)cc2)C3)ccc1OC1CCN(C=O)CC1.N#Cc1cc(-c2ncnc3c2N=C(c2ccc(C4CCN(CC(F)F)CC4)cc2)C3)ccc1OC1CCNCC1.

What is the InChIKey of 5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile;5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;5-[6-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-(1-formylpiperidin-4-yl)oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile?

The InChIKey is BFVMGKHGQFOOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7O3.C32H31F3N6O2.C32H32F2N6O2.C31H32F2N6O/c1-22-19-41(15-14-39(22)13-10-34)26-5-2-23(3-6-26)28-17-29-33(38-28)32(37-21-36-29)24-4-7-30(25(16-24)18-35)44-27-8-11-40(12-9-27)31(43)20-42;33-32(34,35)18-40-11-7-22(8-12-40)21-1-3-23(4-2-21)27-16-28-31(39-27)30(38-19-37-28)24-5-6-29(25(15-24)17-36)43-26-9-13-41(20-42)14-10-26;33-30(34)18-39-11-7-22(8-12-39)21-1-3-23(4-2-21)27-16-28-32(38-27)31(37-19-36-28)24-5-6-29(25(15-24)17-35)42-26-9-13-40(20-41)14-10-26;32-29(33)18-39-13-9-21(10-14-39)20-1-3-22(4-2-20)26-16-27-31(38-26)30(37-19-36-27)23-5-6-28(24(15-23)17-34)40-25-7-11-35-12-8-25/h2-7,16,21-22,27,42H,8-15,17,19-20H2,1H3;1-6,15,19-20,22,26H,7-14,16,18H2;1-6,15,19-20,22,26,30H,7-14,16,18H2;1-6,15,19,21,25,29,35H,7-14,16,18H2.

What are the key properties of 5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile;5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;5-[6-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-(1-formylpiperidin-4-yl)oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile?

5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile;5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;5-[6-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-(1-formylpiperidin-4-yl)oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 2299.61 g/mol, XLogP of 19.37, 30 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile;5-[6-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile;5-[6-[4-[4-(2-fluoroethyl)-3-methylpiperazin-1-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile;2-(1-formylpiperidin-4-yl)oxy-5-[6-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 157335960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).