[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

C28H30Cl2FN5O3 — CID 24959660

About [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 24959660) has the molecular formula C28H30Cl2FN5O3 and a molecular weight of 574.48 g/mol. Its IUPAC name is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
• PubChem CID: 24959660
• Molecular Formula: C28H30Cl2FN5O3
• Molecular Weight: 574.48 g/mol
• Exact Mass: 573.17
• IUPAC Name: [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
• SMILES: CC(Oc1cc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C28H30Cl2FN5O3/c1-17(25-21(29)6-7-22(31)26(25)30)39-24-16-23(33-34-27(24)32)18-2-4-19(5-3-18)28(37)36-10-8-20(9-11-36)35-12-14-38-15-13-35/h2-7,16-17,20H,8-15H2,1H3,(H2,32,34)
• InChIKey: YJPFLWLIISFWBX-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 93.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.48
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The IUPAC name of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 24959660) is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The canonical SMILES for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is CC(Oc1cc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The InChIKey is YJPFLWLIISFWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2FN5O3/c1-17(25-21(29)6-7-22(31)26(25)30)39-24-16-23(33-34-27(24)32)18-2-4-19(5-3-18)28(37)36-10-8-20(9-11-36)35-12-14-38-15-13-35/h2-7,16-17,20H,8-15H2,1H3,(H2,32,34).

What are the key properties of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 574.48 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 24959660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).