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

C27H22F2N8O2 — CID 118539016

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

2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118539016) has the molecular formula C27H22F2N8O2 and a molecular weight of 528.52 g/mol. Its IUPAC name is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)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-(2-oxo-2-pyrrolidin-1-ylethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• PubChem CID: 118539016
• Molecular Formula: C27H22F2N8O2
• Molecular Weight: 528.52 g/mol
• Exact Mass: 528.18
• IUPAC Name: 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• SMILES: O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3CC(=O)N3CCCC3)ccc2n1)c1ccnc(F)c1
• InChI: InChI=1S/C27H22F2N8O2/c28-19-5-3-17(4-6-19)25-26(36(16-31-25)15-24(38)35-11-1-2-12-35)20-7-8-23-32-22(14-37(23)34-20)33-27(39)18-9-10-30-21(29)13-18/h3-10,13-14,16H,1-2,11-12,15H2,(H,33,39)
• InChIKey: MVVUHMXMPSEOLC-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 110.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.52
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2-oxo-2-pyrrolidin-1-ylethyl)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-(2-oxo-2-pyrrolidin-1-ylethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118539016) is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)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-(2-oxo-2-pyrrolidin-1-ylethyl)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-(2-oxo-2-pyrrolidin-1-ylethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3CC(=O)N3CCCC3)ccc2n1)c1ccnc(F)c1.

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

The InChIKey is MVVUHMXMPSEOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N8O2/c28-19-5-3-17(4-6-19)25-26(36(16-31-25)15-24(38)35-11-1-2-12-35)20-7-8-23-32-22(14-37(23)34-20)33-27(39)18-9-10-30-21(29)13-18/h3-10,13-14,16H,1-2,11-12,15H2,(H,33,39).

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

2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 528.52 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118539016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).