2-[[2-ethyl-6-[3-(oxonan-5-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C31H36FN7OS — CID 123631748

About 2-[[2-ethyl-6-[3-(oxonan-5-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-6-[3-(oxonan-5-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 123631748) has the molecular formula C31H36FN7OS and a molecular weight of 573.74 g/mol. Its IUPAC name is 2-[[2-ethyl-6-[3-(oxonan-5-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-ethyl-6-[3-(oxonan-5-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 123631748
• Molecular Formula: C31H36FN7OS
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.27
• IUPAC Name: 2-[[2-ethyl-6-[3-(oxonan-5-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCc1nc2ccc(N3CCC(C4CCCCOCCC4)C3)nn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C31H36FN7OS/c1-3-25-30(37(2)31-35-29(26(19-33)41-31)22-9-11-24(32)12-10-22)39-27(34-25)13-14-28(36-39)38-16-15-23(20-38)21-7-4-5-17-40-18-6-8-21/h9-14,21,23H,3-8,15-18,20H2,1-2H3
• InChIKey: ULAMIOISVIGBQU-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 82.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-6-[3-(oxonan-5-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[2-ethyl-6-[3-(oxonan-5-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 123631748) is 2-[[2-ethyl-6-[3-(oxonan-5-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[2-ethyl-6-[3-(oxonan-5-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[2-ethyl-6-[3-(oxonan-5-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nc2ccc(N3CCC(C4CCCCOCCC4)C3)nn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of 2-[[2-ethyl-6-[3-(oxonan-5-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is ULAMIOISVIGBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7OS/c1-3-25-30(37(2)31-35-29(26(19-33)41-31)22-9-11-24(32)12-10-22)39-27(34-25)13-14-28(36-39)38-16-15-23(20-38)21-7-4-5-17-40-18-6-8-21/h9-14,21,23H,3-8,15-18,20H2,1-2H3.

What are the key properties of 2-[[2-ethyl-6-[3-(oxonan-5-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[[2-ethyl-6-[3-(oxonan-5-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 573.74 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-6-[3-(oxonan-5-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 123631748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).