N-[4-[[6-[(4-aminocyclohexyl)amino]imidazo[1,2-b]pyridazin-8-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

C30H29FN8O2 — CID 59304459

About N-[4-[[6-[(4-aminocyclohexyl)amino]imidazo[1,2-b]pyridazin-8-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

N-[4-[[6-[(4-aminocyclohexyl)amino]imidazo[1,2-b]pyridazin-8-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (PubChem CID 59304459) has the molecular formula C30H29FN8O2 and a molecular weight of 552.61 g/mol. Its IUPAC name is N-[4-[[6-[(4-aminocyclohexyl)amino]imidazo[1,2-b]pyridazin-8-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[6-[(4-aminocyclohexyl)amino]imidazo[1,2-b]pyridazin-8-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
• PubChem CID: 59304459
• Molecular Formula: C30H29FN8O2
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.24
• IUPAC Name: N-[4-[[6-[(4-aminocyclohexyl)amino]imidazo[1,2-b]pyridazin-8-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
• SMILES: NC1CCC(Nc2cc(Nc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3)c3nccn3n2)CC1
• InChI: InChI=1S/C30H29FN8O2/c31-19-3-13-24(14-4-19)38-16-1-2-25(30(38)41)29(40)36-23-11-9-21(10-12-23)34-26-18-27(37-39-17-15-33-28(26)39)35-22-7-5-20(32)6-8-22/h1-4,9-18,20,22,34H,5-8,32H2,(H,35,37)(H,36,40)
• InChIKey: TYEWIQQSOVFEQB-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 131.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-[(4-aminocyclohexyl)amino]imidazo[1,2-b]pyridazin-8-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[4-[[6-[(4-aminocyclohexyl)amino]imidazo[1,2-b]pyridazin-8-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (CID 59304459) is N-[4-[[6-[(4-aminocyclohexyl)amino]imidazo[1,2-b]pyridazin-8-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[4-[[6-[(4-aminocyclohexyl)amino]imidazo[1,2-b]pyridazin-8-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?

The canonical SMILES for N-[4-[[6-[(4-aminocyclohexyl)amino]imidazo[1,2-b]pyridazin-8-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is NC1CCC(Nc2cc(Nc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3)c3nccn3n2)CC1.

What is the InChIKey of N-[4-[[6-[(4-aminocyclohexyl)amino]imidazo[1,2-b]pyridazin-8-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?

The InChIKey is TYEWIQQSOVFEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN8O2/c31-19-3-13-24(14-4-19)38-16-1-2-25(30(38)41)29(40)36-23-11-9-21(10-12-23)34-26-18-27(37-39-17-15-33-28(26)39)35-22-7-5-20(32)6-8-22/h1-4,9-18,20,22,34H,5-8,32H2,(H,35,37)(H,36,40).

What are the key properties of N-[4-[[6-[(4-aminocyclohexyl)amino]imidazo[1,2-b]pyridazin-8-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?

N-[4-[[6-[(4-aminocyclohexyl)amino]imidazo[1,2-b]pyridazin-8-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide has a molecular weight of 552.61 g/mol, XLogP of 4.70, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-[(4-aminocyclohexyl)amino]imidazo[1,2-b]pyridazin-8-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59304459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).