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

C27H24F4N8OS — CID 90246115

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

N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 90246115) has the molecular formula C27H24F4N8OS and a molecular weight of 584.60 g/mol. Its IUPAC name is N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 90246115
• Molecular Formula: C27H24F4N8OS
• Molecular Weight: 584.60 g/mol
• Exact Mass: 584.17
• IUPAC Name: N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(CCC(F)(F)F)CC3)ccc2n1)c1cncs1
• InChI: InChI=1S/C27H24F4N8OS/c28-18-3-1-17(2-4-18)24-25(38(15-33-24)19-7-10-37(11-8-19)12-9-27(29,30)31)20-5-6-23-34-22(14-39(23)36-20)35-26(40)21-13-32-16-41-21/h1-6,13-16,19H,7-12H2,(H,35,40)
• InChIKey: BQRSEOWMPIJJOD-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 93.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.60
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide (CID 90246115) is N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(CCC(F)(F)F)CC3)ccc2n1)c1cncs1.

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

The InChIKey is BQRSEOWMPIJJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N8OS/c28-18-3-1-17(2-4-18)24-25(38(15-33-24)19-7-10-37(11-8-19)12-9-27(29,30)31)20-5-6-23-34-22(14-39(23)36-20)35-26(40)21-13-32-16-41-21/h1-6,13-16,19H,7-12H2,(H,35,40).

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

N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 584.60 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90246115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).