N-[4-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]phenyl]-5-(4-fluorophenyl)-6-oxocyclohexa-1,3-diene-1-carboxamide

C25H17ClFN5O2 — CID 86611736

About N-[4-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]phenyl]-5-(4-fluorophenyl)-6-oxocyclohexa-1,3-diene-1-carboxamide

N-[4-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]phenyl]-5-(4-fluorophenyl)-6-oxocyclohexa-1,3-diene-1-carboxamide (PubChem CID 86611736) has the molecular formula C25H17ClFN5O2 and a molecular weight of 473.90 g/mol. Its IUPAC name is N-[4-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]phenyl]-5-(4-fluorophenyl)-6-oxocyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]phenyl]-5-(4-fluorophenyl)-6-oxocyclohexa-1,3-diene-1-carboxamide
• PubChem CID: 86611736
• Molecular Formula: C25H17ClFN5O2
• Molecular Weight: 473.90 g/mol
• Exact Mass: 473.11
• IUPAC Name: N-[4-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]phenyl]-5-(4-fluorophenyl)-6-oxocyclohexa-1,3-diene-1-carboxamide
• SMILES: O=C(Nc1ccc(Nc2cc(Cl)nn3ccnc23)cc1)C1=CC=CC(c2ccc(F)cc2)C1=O
• InChI: InChI=1S/C25H17ClFN5O2/c26-22-14-21(24-28-12-13-32(24)31-22)29-17-8-10-18(11-9-17)30-25(34)20-3-1-2-19(23(20)33)15-4-6-16(27)7-5-15/h1-14,19,29H,(H,30,34)
• InChIKey: ASPBPHIPFPTAKJ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.90
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]phenyl]-5-(4-fluorophenyl)-6-oxocyclohexa-1,3-diene-1-carboxamide?

The IUPAC name of N-[4-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]phenyl]-5-(4-fluorophenyl)-6-oxocyclohexa-1,3-diene-1-carboxamide (CID 86611736) is N-[4-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]phenyl]-5-(4-fluorophenyl)-6-oxocyclohexa-1,3-diene-1-carboxamide.

What is the SMILES notation for N-[4-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]phenyl]-5-(4-fluorophenyl)-6-oxocyclohexa-1,3-diene-1-carboxamide?

The canonical SMILES for N-[4-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]phenyl]-5-(4-fluorophenyl)-6-oxocyclohexa-1,3-diene-1-carboxamide is O=C(Nc1ccc(Nc2cc(Cl)nn3ccnc23)cc1)C1=CC=CC(c2ccc(F)cc2)C1=O.

What is the InChIKey of N-[4-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]phenyl]-5-(4-fluorophenyl)-6-oxocyclohexa-1,3-diene-1-carboxamide?

The InChIKey is ASPBPHIPFPTAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN5O2/c26-22-14-21(24-28-12-13-32(24)31-22)29-17-8-10-18(11-9-17)30-25(34)20-3-1-2-19(23(20)33)15-4-6-16(27)7-5-15/h1-14,19,29H,(H,30,34).

What are the key properties of N-[4-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]phenyl]-5-(4-fluorophenyl)-6-oxocyclohexa-1,3-diene-1-carboxamide?

N-[4-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]phenyl]-5-(4-fluorophenyl)-6-oxocyclohexa-1,3-diene-1-carboxamide has a molecular weight of 473.90 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]phenyl]-5-(4-fluorophenyl)-6-oxocyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 86611736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).