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

C33H33F2N9O2 — CID 118547779

About 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1-methylpiperidine-4-carbonyl)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-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118547779) has the molecular formula C33H33F2N9O2 and a molecular weight of 625.68 g/mol. Its IUPAC name is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1-methylpiperidine-4-carbonyl)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-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• PubChem CID: 118547779
• Molecular Formula: C33H33F2N9O2
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.27
• IUPAC Name: 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• SMILES: CN1CCC(C(=O)N2CCC(n3cnc(-c4ccc(F)cc4)c3-c3ccc4nc(NC(=O)c5ccnc(F)c5)cn4n3)CC2)CC1
• InChI: InChI=1S/C33H33F2N9O2/c1-41-14-9-22(10-15-41)33(46)42-16-11-25(12-17-42)43-20-37-30(21-2-4-24(34)5-3-21)31(43)26-6-7-29-38-28(19-44(29)40-26)39-32(45)23-8-13-36-27(35)18-23/h2-8,13,18-20,22,25H,9-12,14-17H2,1H3,(H,39,45)
• InChIKey: LHKAIXFROWNHOV-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 113.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	4.69
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-[1-(1-methylpiperidine-4-carbonyl)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-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118547779) is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1-methylpiperidine-4-carbonyl)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-(1-methylpiperidine-4-carbonyl)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-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is CN1CCC(C(=O)N2CCC(n3cnc(-c4ccc(F)cc4)c3-c3ccc4nc(NC(=O)c5ccnc(F)c5)cn4n3)CC2)CC1.

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

The InChIKey is LHKAIXFROWNHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N9O2/c1-41-14-9-22(10-15-41)33(46)42-16-11-25(12-17-42)43-20-37-30(21-2-4-24(34)5-3-21)31(43)26-6-7-29-38-28(19-44(29)40-26)39-32(45)23-8-13-36-27(35)18-23/h2-8,13,18-20,22,25H,9-12,14-17H2,1H3,(H,39,45).

What are the key properties of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1-methylpiperidine-4-carbonyl)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-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 625.68 g/mol, XLogP of 4.69, 6 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-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118547779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).