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

C27H22F4N8O2S — CID 118538875

About N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)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-trifluoropropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 118538875) has the molecular formula C27H22F4N8O2S and a molecular weight of 598.59 g/mol. Its IUPAC name is N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)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-trifluoropropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 118538875
• Molecular Formula: C27H22F4N8O2S
• Molecular Weight: 598.59 g/mol
• Exact Mass: 598.15
• IUPAC Name: N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)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(C(=O)CC(F)(F)F)CC3)ccc2n1)c1cncs1
• InChI: InChI=1S/C27H22F4N8O2S/c28-17-3-1-16(2-4-17)24-25(38(14-33-24)18-7-9-37(10-8-18)23(40)11-27(29,30)31)19-5-6-22-34-21(13-39(22)36-19)35-26(41)20-12-32-15-42-20/h1-6,12-15,18H,7-11H2,(H,35,41)
• InChIKey: SDQBTGBRICOINB-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 110.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.59
LogP ≤ 5	5.22
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-trifluoropropanoyl)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-trifluoropropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide (CID 118538875) is N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)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-trifluoropropanoyl)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-trifluoropropanoyl)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(C(=O)CC(F)(F)F)CC3)ccc2n1)c1cncs1.

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

The InChIKey is SDQBTGBRICOINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N8O2S/c28-17-3-1-16(2-4-17)24-25(38(14-33-24)18-7-9-37(10-8-18)23(40)11-27(29,30)31)19-5-6-22-34-21(13-39(22)36-19)35-26(41)20-12-32-15-42-20/h1-6,12-15,18H,7-11H2,(H,35,41).

What are the key properties of N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)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-trifluoropropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 598.59 g/mol, XLogP of 5.22, 6 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-trifluoropropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118538875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).