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

C31H24F2N8O2S — CID 149375084

About 2-[6-[5-(4-fluorophenyl)-3-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone

2-[6-[5-(4-fluorophenyl)-3-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone (PubChem CID 149375084) has the molecular formula C31H24F2N8O2S and a molecular weight of 610.65 g/mol. Its IUPAC name is 2-[6-[5-(4-fluorophenyl)-3-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone.

Molecular Properties

• Compound Name: 2-[6-[5-(4-fluorophenyl)-3-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone
• PubChem CID: 149375084
• Molecular Formula: C31H24F2N8O2S
• Molecular Weight: 610.65 g/mol
• Exact Mass: 610.17
• IUPAC Name: 2-[6-[5-(4-fluorophenyl)-3-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone
• SMILES: O=C(Cc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C(=O)c4cscn4)CC3)ccc2n1)c1ccnc(F)c1
• InChI: InChI=1S/C31H24F2N8O2S/c32-21-3-1-19(2-4-21)29-30(40(17-35-29)23-8-11-39(12-9-23)31(43)25-16-44-18-36-25)24-5-6-28-37-22(15-41(28)38-24)14-26(42)20-7-10-34-27(33)13-20/h1-7,10,13,15-18,23H,8-9,11-12,14H2
• InChIKey: YKOPZXADESHAOZ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 111.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.65
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
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-[6-[5-(4-fluorophenyl)-3-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone?

The IUPAC name of 2-[6-[5-(4-fluorophenyl)-3-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone (CID 149375084) is 2-[6-[5-(4-fluorophenyl)-3-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone.

What is the SMILES notation for 2-[6-[5-(4-fluorophenyl)-3-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone?

The canonical SMILES for 2-[6-[5-(4-fluorophenyl)-3-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone is O=C(Cc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C(=O)c4cscn4)CC3)ccc2n1)c1ccnc(F)c1.

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

The InChIKey is YKOPZXADESHAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N8O2S/c32-21-3-1-19(2-4-21)29-30(40(17-35-29)23-8-11-39(12-9-23)31(43)25-16-44-18-36-25)24-5-6-28-37-22(15-41(28)38-24)14-26(42)20-7-10-34-27(33)13-20/h1-7,10,13,15-18,23H,8-9,11-12,14H2.

What are the key properties of 2-[6-[5-(4-fluorophenyl)-3-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone?

2-[6-[5-(4-fluorophenyl)-3-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone has a molecular weight of 610.65 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[5-(4-fluorophenyl)-3-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone is sourced from PubChem (CID 149375084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).