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

C30H23F2N9O2S — CID 118538965

About 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,2-thiazole-5-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-(1,2-thiazole-5-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118538965) has the molecular formula C30H23F2N9O2S and a molecular weight of 611.64 g/mol. Its IUPAC name is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,2-thiazole-5-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-(1,2-thiazole-5-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• PubChem CID: 118538965
• Molecular Formula: C30H23F2N9O2S
• Molecular Weight: 611.64 g/mol
• Exact Mass: 611.17
• IUPAC Name: 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,2-thiazole-5-carbonyl)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(C(=O)c4ccns4)CC3)ccc2n1)c1ccnc(F)c1
• InChI: InChI=1S/C30H23F2N9O2S/c31-20-3-1-18(2-4-20)27-28(40(17-34-27)21-9-13-39(14-10-21)30(43)23-8-12-35-44-23)22-5-6-26-36-25(16-41(26)38-22)37-29(42)19-7-11-33-24(32)15-19/h1-8,11-12,15-17,21H,9-10,13-14H2,(H,37,42)
• InChIKey: XIAYODYRHGGLGJ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 123.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.64
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(1,2-thiazole-5-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-(1,2-thiazole-5-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118538965) is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,2-thiazole-5-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-(1,2-thiazole-5-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-(1,2-thiazole-5-carbonyl)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(C(=O)c4ccns4)CC3)ccc2n1)c1ccnc(F)c1.

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

The InChIKey is XIAYODYRHGGLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F2N9O2S/c31-20-3-1-18(2-4-20)27-28(40(17-34-27)21-9-13-39(14-10-21)30(43)23-8-12-35-44-23)22-5-6-26-36-25(16-41(26)38-22)37-29(42)19-7-11-33-24(32)15-19/h1-8,11-12,15-17,21H,9-10,13-14H2,(H,37,42).

What are the key properties of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,2-thiazole-5-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-(1,2-thiazole-5-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 611.64 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,2-thiazole-5-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118538965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).