2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

C27H21F2N9O — CID 118538944

About 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118538944) has the molecular formula C27H21F2N9O and a molecular weight of 525.52 g/mol. Its IUPAC name is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• PubChem CID: 118538944
• Molecular Formula: C27H21F2N9O
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.18
• IUPAC Name: 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• SMILES: O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3CCCn3ccnc3)ccc2n1)c1ccnc(F)c1
• InChI: InChI=1S/C27H21F2N9O/c28-20-4-2-18(3-5-20)25-26(37(17-32-25)12-1-11-36-13-10-30-16-36)21-6-7-24-33-23(15-38(24)35-21)34-27(39)19-8-9-31-22(29)14-19/h2-10,13-17H,1,11-12H2,(H,34,39)
• InChIKey: IJASHUUWUCGVMH-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 107.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

The IUPAC name of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118538944) is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

What is the SMILES notation for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

The canonical SMILES for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3CCCn3ccnc3)ccc2n1)c1ccnc(F)c1.

What is the InChIKey of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

The InChIKey is IJASHUUWUCGVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N9O/c28-20-4-2-18(3-5-20)25-26(37(17-32-25)12-1-11-36-13-10-30-16-36)21-6-7-24-33-23(15-38(24)35-21)34-27(39)19-8-9-31-22(29)14-19/h2-10,13-17H,1,11-12H2,(H,34,39).

What are the key properties of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 525.52 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118538944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).