2-[[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]amino]propanoic acid

C25H28FN7O2S — CID 126662647

About 2-[[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]amino]propanoic acid

2-[[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]amino]propanoic acid (PubChem CID 126662647) has the molecular formula C25H28FN7O2S and a molecular weight of 509.61 g/mol. Its IUPAC name is 2-[[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]amino]propanoic acid
• PubChem CID: 126662647
• Molecular Formula: C25H28FN7O2S
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.20
• IUPAC Name: 2-[[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]amino]propanoic acid
• SMILES: CCc1nc2ccc(N3CCC(NC(C)C(=O)O)C3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C25H28FN7O2S/c1-4-19-23(31(3)25-29-20(14-36-25)16-5-7-17(26)8-6-16)33-21(28-19)9-10-22(30-33)32-12-11-18(13-32)27-15(2)24(34)35/h5-10,14-15,18,27H,4,11-13H2,1-3H3,(H,34,35)
• InChIKey: CVXYMLOTPDTJOD-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 98.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]amino]propanoic acid?

The IUPAC name of 2-[[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]amino]propanoic acid (CID 126662647) is 2-[[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]amino]propanoic acid.

What is the SMILES notation for 2-[[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]amino]propanoic acid?

The canonical SMILES for 2-[[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]amino]propanoic acid is CCc1nc2ccc(N3CCC(NC(C)C(=O)O)C3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.

What is the InChIKey of 2-[[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]amino]propanoic acid?

The InChIKey is CVXYMLOTPDTJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O2S/c1-4-19-23(31(3)25-29-20(14-36-25)16-5-7-17(26)8-6-16)33-21(28-19)9-10-22(30-33)32-12-11-18(13-32)27-15(2)24(34)35/h5-10,14-15,18,27H,4,11-13H2,1-3H3,(H,34,35).

What are the key properties of 2-[[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]amino]propanoic acid?

2-[[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]amino]propanoic acid has a molecular weight of 509.61 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]amino]propanoic acid is sourced from PubChem (CID 126662647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).