3-[1-[[3-[5-[[1-(4-amino-2-fluorophenyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

C34H30FN7O2 — CID 171637109

About 3-[1-[[3-[5-[[1-(4-amino-2-fluorophenyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

3-[1-[[3-[5-[[1-(4-amino-2-fluorophenyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 171637109) has the molecular formula C34H30FN7O2 and a molecular weight of 587.66 g/mol. Its IUPAC name is 3-[1-[[3-[5-[[1-(4-amino-2-fluorophenyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[1-[[3-[5-[[1-(4-amino-2-fluorophenyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
• PubChem CID: 171637109
• Molecular Formula: C34H30FN7O2
• Molecular Weight: 587.66 g/mol
• Exact Mass: 587.24
• IUPAC Name: 3-[1-[[3-[5-[[1-(4-amino-2-fluorophenyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(c6ccc(N)cc6F)CC5)cn4)c3)n2)c1
• InChI: InChI=1S/C34H30FN7O2/c35-30-17-28(37)7-9-32(30)41-13-11-23(12-14-41)22-44-29-19-38-34(39-20-29)27-6-2-4-25(16-27)21-42-33(43)10-8-31(40-42)26-5-1-3-24(15-26)18-36/h1-10,15-17,19-20,23H,11-14,21-22,37H2
• InChIKey: BETYJGSRWQWHFK-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 122.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.66
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[5-[[1-(4-amino-2-fluorophenyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

The IUPAC name of 3-[1-[[3-[5-[[1-(4-amino-2-fluorophenyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 171637109) is 3-[1-[[3-[5-[[1-(4-amino-2-fluorophenyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

What is the SMILES notation for 3-[1-[[3-[5-[[1-(4-amino-2-fluorophenyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

The canonical SMILES for 3-[1-[[3-[5-[[1-(4-amino-2-fluorophenyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(c6ccc(N)cc6F)CC5)cn4)c3)n2)c1.

What is the InChIKey of 3-[1-[[3-[5-[[1-(4-amino-2-fluorophenyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

The InChIKey is BETYJGSRWQWHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN7O2/c35-30-17-28(37)7-9-32(30)41-13-11-23(12-14-41)22-44-29-19-38-34(39-20-29)27-6-2-4-25(16-27)21-42-33(43)10-8-31(40-42)26-5-1-3-24(15-26)18-36/h1-10,15-17,19-20,23H,11-14,21-22,37H2.

What are the key properties of 3-[1-[[3-[5-[[1-(4-amino-2-fluorophenyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

3-[1-[[3-[5-[[1-(4-amino-2-fluorophenyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 587.66 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[5-[[1-(4-amino-2-fluorophenyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 171637109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).