[3-(4-fluorophenoxy)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone

C27H31FN6O3 — CID 122336790

About [3-(4-fluorophenoxy)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone

[3-(4-fluorophenoxy)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone (PubChem CID 122336790) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is [3-(4-fluorophenoxy)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(4-fluorophenoxy)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
• PubChem CID: 122336790
• Molecular Formula: C27H31FN6O3
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.24
• IUPAC Name: [3-(4-fluorophenoxy)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
• SMILES: O=C(c1cccc(Oc2ccc(F)cc2)c1)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1
• InChI: InChI=1S/C27H31FN6O3/c28-22-4-6-23(7-5-22)37-24-3-1-2-21(20-24)27(36)34-16-14-33(15-17-34)26-9-8-25(29-30-26)32-12-10-31(11-13-32)18-19-35/h1-9,20,35H,10-19H2
• InChIKey: KBWBFJOTJQVDMF-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenoxy)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone?

The IUPAC name of [3-(4-fluorophenoxy)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone (CID 122336790) is [3-(4-fluorophenoxy)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone.

What is the SMILES notation for [3-(4-fluorophenoxy)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone?

The canonical SMILES for [3-(4-fluorophenoxy)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone is O=C(c1cccc(Oc2ccc(F)cc2)c1)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1.

What is the InChIKey of [3-(4-fluorophenoxy)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone?

The InChIKey is KBWBFJOTJQVDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3/c28-22-4-6-23(7-5-22)37-24-3-1-2-21(20-24)27(36)34-16-14-33(15-17-34)26-9-8-25(29-30-26)32-12-10-31(11-13-32)18-19-35/h1-9,20,35H,10-19H2.

What are the key properties of [3-(4-fluorophenoxy)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone?

[3-(4-fluorophenoxy)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone has a molecular weight of 506.58 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-fluorophenoxy)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122336790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).