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

C28H22FN9O3S — CID 90241442

About N-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)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-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 90241442) has the molecular formula C28H22FN9O3S and a molecular weight of 583.61 g/mol. Its IUPAC name is N-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)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-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 90241442
• Molecular Formula: C28H22FN9O3S
• Molecular Weight: 583.61 g/mol
• Exact Mass: 583.16
• IUPAC Name: N-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)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)c4ccon4)CC3)ccc2n1)c1cncs1
• InChI: InChI=1S/C28H22FN9O3S/c29-18-3-1-17(2-4-18)25-26(37(15-31-25)19-7-10-36(11-8-19)28(40)21-9-12-41-35-21)20-5-6-24-32-23(14-38(24)34-20)33-27(39)22-13-30-16-42-22/h1-6,9,12-16,19H,7-8,10-11H2,(H,33,39)
• InChIKey: KDNAEADOMKMVFP-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 136.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.61
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)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-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide (CID 90241442) is N-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)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-(1,2-oxazole-3-carbonyl)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-(1,2-oxazole-3-carbonyl)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)c4ccon4)CC3)ccc2n1)c1cncs1.

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

The InChIKey is KDNAEADOMKMVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN9O3S/c29-18-3-1-17(2-4-18)25-26(37(15-31-25)19-7-10-36(11-8-19)28(40)21-9-12-41-35-21)20-5-6-24-32-23(14-38(24)34-20)33-27(39)22-13-30-16-42-22/h1-6,9,12-16,19H,7-8,10-11H2,(H,33,39).

What are the key properties of N-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)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-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 583.61 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90241442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).