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

C30H35FN8O3S — CID 126662607

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

4-[[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-4-yl]carbamoyl]piperidine-1-carboxylic acid (PubChem CID 126662607) has the molecular formula C30H35FN8O3S and a molecular weight of 606.73 g/mol. Its IUPAC name is 4-[[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-4-yl]carbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-4-yl]carbamoyl]piperidine-1-carboxylic acid
• PubChem CID: 126662607
• Molecular Formula: C30H35FN8O3S
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.25
• IUPAC Name: 4-[[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-4-yl]carbamoyl]piperidine-1-carboxylic acid
• SMILES: CCc1nc2ccc(N3CCC(NC(=O)C4CCN(C(=O)O)CC4)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C30H35FN8O3S/c1-3-23-28(36(2)29-34-24(18-43-29)19-4-6-21(31)7-5-19)39-25(33-23)8-9-26(35-39)37-16-12-22(13-17-37)32-27(40)20-10-14-38(15-11-20)30(41)42/h4-9,18,20,22H,3,10-17H2,1-2H3,(H,32,40)(H,41,42)
• InChIKey: UQPBNBMTKIRTPJ-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 119.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-4-yl]carbamoyl]piperidine-1-carboxylic acid (CID 126662607) is 4-[[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-4-yl]carbamoyl]piperidine-1-carboxylic acid.

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

The canonical SMILES for 4-[[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-4-yl]carbamoyl]piperidine-1-carboxylic acid is CCc1nc2ccc(N3CCC(NC(=O)C4CCN(C(=O)O)CC4)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.

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

The InChIKey is UQPBNBMTKIRTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN8O3S/c1-3-23-28(36(2)29-34-24(18-43-29)19-4-6-21(31)7-5-19)39-25(33-23)8-9-26(35-39)37-16-12-22(13-17-37)32-27(40)20-10-14-38(15-11-20)30(41)42/h4-9,18,20,22H,3,10-17H2,1-2H3,(H,32,40)(H,41,42).

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

4-[[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-4-yl]carbamoyl]piperidine-1-carboxylic acid has a molecular weight of 606.73 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-4-yl]carbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 126662607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).