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

C31H25F2N9O2 — CID 146927556

About 2-[6-[5-(4-fluorophenyl)-3-[1-(1H-imidazole-5-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-(1H-imidazole-5-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone (PubChem CID 146927556) has the molecular formula C31H25F2N9O2 and a molecular weight of 593.60 g/mol. Its IUPAC name is 2-[6-[5-(4-fluorophenyl)-3-[1-(1H-imidazole-5-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-(1H-imidazole-5-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone
• PubChem CID: 146927556
• Molecular Formula: C31H25F2N9O2
• Molecular Weight: 593.60 g/mol
• Exact Mass: 593.21
• IUPAC Name: 2-[6-[5-(4-fluorophenyl)-3-[1-(1H-imidazole-5-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)c4cnc[nH]4)CC3)ccc2n1)c1ccnc(F)c1
• InChI: InChI=1S/C31H25F2N9O2/c32-21-3-1-19(2-4-21)29-30(41(18-37-29)23-8-11-40(12-9-23)31(44)25-15-34-17-36-25)24-5-6-28-38-22(16-42(28)39-24)14-26(43)20-7-10-35-27(33)13-20/h1-7,10,13,15-18,23H,8-9,11-12,14H2,(H,34,36)
• InChIKey: AEJKOPKJYRWFHJ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 126.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.60
LogP ≤ 5	4.56
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-[6-[5-(4-fluorophenyl)-3-[1-(1H-imidazole-5-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-(1H-imidazole-5-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone (CID 146927556) is 2-[6-[5-(4-fluorophenyl)-3-[1-(1H-imidazole-5-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-(1H-imidazole-5-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-(1H-imidazole-5-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)c4cnc[nH]4)CC3)ccc2n1)c1ccnc(F)c1.

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

The InChIKey is AEJKOPKJYRWFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F2N9O2/c32-21-3-1-19(2-4-21)29-30(41(18-37-29)23-8-11-40(12-9-23)31(44)25-15-34-17-36-25)24-5-6-28-38-22(16-42(28)39-24)14-26(43)20-7-10-35-27(33)13-20/h1-7,10,13,15-18,23H,8-9,11-12,14H2,(H,34,36).

What are the key properties of 2-[6-[5-(4-fluorophenyl)-3-[1-(1H-imidazole-5-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-(1H-imidazole-5-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 593.60 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[5-(4-fluorophenyl)-3-[1-(1H-imidazole-5-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 146927556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).