2-[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-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone

C35H28FN9O3S — CID 160826967

About 2-[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-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone

2-[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-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone (PubChem CID 160826967) has the molecular formula C35H28FN9O3S and a molecular weight of 673.73 g/mol. Its IUPAC name is 2-[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-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone.

Molecular Properties

• Compound Name: 2-[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-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone
• PubChem CID: 160826967
• Molecular Formula: C35H28FN9O3S
• Molecular Weight: 673.73 g/mol
• Exact Mass: 673.20
• IUPAC Name: 2-[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-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone
• SMILES: Cc1nc(-c2cccnc2)sc1C(=O)Cc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C(=O)c4ccon4)CC3)ccc2n1
• InChI: InChI=1S/C35H28FN9O3S/c1-21-33(49-34(39-21)23-3-2-13-37-18-23)29(46)17-25-19-45-30(40-25)9-8-27(41-45)32-31(22-4-6-24(36)7-5-22)38-20-44(32)26-10-14-43(15-11-26)35(47)28-12-16-48-42-28/h2-9,12-13,16,18-20,26H,10-11,14-15,17H2,1H3
• InChIKey: SGHNVHARJQNWBR-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 137.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.73
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[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-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone?

The IUPAC name of 2-[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-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone (CID 160826967) is 2-[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-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone.

What is the SMILES notation for 2-[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-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone?

The canonical SMILES for 2-[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-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone is Cc1nc(-c2cccnc2)sc1C(=O)Cc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C(=O)c4ccon4)CC3)ccc2n1.

What is the InChIKey of 2-[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-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone?

The InChIKey is SGHNVHARJQNWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28FN9O3S/c1-21-33(49-34(39-21)23-3-2-13-37-18-23)29(46)17-25-19-45-30(40-25)9-8-27(41-45)32-31(22-4-6-24(36)7-5-22)38-20-44(32)26-10-14-43(15-11-26)35(47)28-12-16-48-42-28/h2-9,12-13,16,18-20,26H,10-11,14-15,17H2,1H3.

What are the key properties of 2-[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-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone?

2-[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-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone has a molecular weight of 673.73 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 160826967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).