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

C29H27F3N8O — CID 90246102

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

2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-fluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 90246102) has the molecular formula C29H27F3N8O and a molecular weight of 560.58 g/mol. Its IUPAC name is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-fluoropropyl)piperidin-4-yl]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-[1-(3-fluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• PubChem CID: 90246102
• Molecular Formula: C29H27F3N8O
• Molecular Weight: 560.58 g/mol
• Exact Mass: 560.23
• IUPAC Name: 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-fluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• SMILES: O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(CCCF)CC3)ccc2n1)c1ccnc(F)c1
• InChI: InChI=1S/C29H27F3N8O/c30-11-1-13-38-14-9-22(10-15-38)39-18-34-27(19-2-4-21(31)5-3-19)28(39)23-6-7-26-35-25(17-40(26)37-23)36-29(41)20-8-12-33-24(32)16-20/h2-8,12,16-18,22H,1,9-11,13-15H2,(H,36,41)
• InChIKey: PFMHSKDNNAPQRN-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 93.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	5.18
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-[1-(3-fluoropropyl)piperidin-4-yl]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-[1-(3-fluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 90246102) is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-fluoropropyl)piperidin-4-yl]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-[1-(3-fluoropropyl)piperidin-4-yl]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-[1-(3-fluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(CCCF)CC3)ccc2n1)c1ccnc(F)c1.

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

The InChIKey is PFMHSKDNNAPQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N8O/c30-11-1-13-38-14-9-22(10-15-38)39-18-34-27(19-2-4-21(31)5-3-19)28(39)23-6-7-26-35-25(17-40(26)37-23)36-29(41)20-8-12-33-24(32)16-20/h2-8,12,16-18,22H,1,9-11,13-15H2,(H,36,41).

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

2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3-fluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 560.58 g/mol, XLogP of 5.18, 8 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-[1-(3-fluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 90246102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).