2-[[2-ethyl-6-[5-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C28H23FN8O2S — CID 162434395

About 2-[[2-ethyl-6-[5-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-6-[5-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 162434395) has the molecular formula C28H23FN8O2S and a molecular weight of 554.61 g/mol. Its IUPAC name is 2-[[2-ethyl-6-[5-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-ethyl-6-[5-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 162434395
• Molecular Formula: C28H23FN8O2S
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.16
• IUPAC Name: 2-[[2-ethyl-6-[5-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCc1nc2ccc(-c3cnc(C(=O)N4CC(O)C4)cn3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C28H23FN8O2S/c1-3-20-26(35(2)28-34-25(23(10-30)40-28)16-4-7-18(29)8-5-16)37-13-17(6-9-24(37)33-20)21-11-32-22(12-31-21)27(39)36-14-19(38)15-36/h4-9,11-13,19,38H,3,14-15H2,1-2H3
• InChIKey: OBWKYEXKBDNNTK-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 123.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-6-[5-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[2-ethyl-6-[5-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 162434395) is 2-[[2-ethyl-6-[5-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[2-ethyl-6-[5-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[2-ethyl-6-[5-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nc2ccc(-c3cnc(C(=O)N4CC(O)C4)cn3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of 2-[[2-ethyl-6-[5-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is OBWKYEXKBDNNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN8O2S/c1-3-20-26(35(2)28-34-25(23(10-30)40-28)16-4-7-18(29)8-5-16)37-13-17(6-9-24(37)33-20)21-11-32-22(12-31-21)27(39)36-14-19(38)15-36/h4-9,11-13,19,38H,3,14-15H2,1-2H3.

What are the key properties of 2-[[2-ethyl-6-[5-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[[2-ethyl-6-[5-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 554.61 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-6-[5-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 162434395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).