ethane;1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylic acid

C26H31FN6O2S — CID 144760433

About ethane;1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylic acid

ethane;1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylic acid (PubChem CID 144760433) has the molecular formula C26H31FN6O2S and a molecular weight of 510.64 g/mol. Its IUPAC name is ethane;1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: ethane;1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylic acid
• PubChem CID: 144760433
• Molecular Formula: C26H31FN6O2S
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.22
• IUPAC Name: ethane;1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylic acid
• SMILES: CC.CCc1nc2ccc(N3CCC(C(=O)O)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C24H25FN6O2S.C2H6/c1-3-18-22(29(2)24-27-19(14-34-24)15-4-6-17(25)7-5-15)31-20(26-18)8-9-21(28-31)30-12-10-16(11-13-30)23(32)33;1-2/h4-9,14,16H,3,10-13H2,1-2H3,(H,32,33);1-2H3
• InChIKey: KHVABWRQEBEVAL-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylic acid?

The IUPAC name of ethane;1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylic acid (CID 144760433) is ethane;1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for ethane;1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylic acid?

The canonical SMILES for ethane;1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylic acid is CC.CCc1nc2ccc(N3CCC(C(=O)O)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.

What is the InChIKey of ethane;1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylic acid?

The InChIKey is KHVABWRQEBEVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O2S.C2H6/c1-3-18-22(29(2)24-27-19(14-34-24)15-4-6-17(25)7-5-15)31-20(26-18)8-9-21(28-31)30-12-10-16(11-13-30)23(32)33;1-2/h4-9,14,16H,3,10-13H2,1-2H3,(H,32,33);1-2H3.

What are the key properties of ethane;1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylic acid?

ethane;1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylic acid has a molecular weight of 510.64 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 144760433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).