2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile

C31H33F3N8O2S — CID 158159138

About 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 158159138) has the molecular formula C31H33F3N8O2S and a molecular weight of 638.72 g/mol. Its IUPAC name is 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 158159138
• Molecular Formula: C31H33F3N8O2S
• Molecular Weight: 638.72 g/mol
• Exact Mass: 638.24
• IUPAC Name: 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCc1nn2c(C(F)(F)F)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc2c1N(C)c1nc(-c2ccc(C)cc2)c(C#N)s1
• InChI: InChI=1S/C31H33F3N8O2S/c1-4-23-29(38(3)30-36-28(25(15-35)45-30)20-7-5-19(2)6-8-20)24-13-21(14-26(31(32,33)34)42(24)37-23)40-11-9-39(10-12-40)18-27(44)41-16-22(43)17-41/h5-8,13-14,22,43H,4,9-12,16-18H2,1-3H3
• InChIKey: ZMKIPDPWPYSNKM-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 104.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.72
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile (CID 158159138) is 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile is CCc1nn2c(C(F)(F)F)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc2c1N(C)c1nc(-c2ccc(C)cc2)c(C#N)s1.

What is the InChIKey of 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is ZMKIPDPWPYSNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N8O2S/c1-4-23-29(38(3)30-36-28(25(15-35)45-30)20-7-5-19(2)6-8-20)24-13-21(14-26(31(32,33)34)42(24)37-23)40-11-9-39(10-12-40)18-27(44)41-16-22(43)17-41/h5-8,13-14,22,43H,4,9-12,16-18H2,1-3H3.

What are the key properties of 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?

2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 638.72 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 158159138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).