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

C31H35FN8O2S — CID 158159136

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

2-[[2-ethyl-7-(fluoromethyl)-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 158159136) has the molecular formula C31H35FN8O2S and a molecular weight of 602.74 g/mol. Its IUPAC name is 2-[[2-ethyl-7-(fluoromethyl)-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-ethyl-7-(fluoromethyl)-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 158159136
• Molecular Formula: C31H35FN8O2S
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.26
• IUPAC Name: 2-[[2-ethyl-7-(fluoromethyl)-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCc1nn2c(CF)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc2c1N(C)c1nc(-c2ccc(C)cc2)c(C#N)s1
• InChI: InChI=1S/C31H35FN8O2S/c1-4-25-30(36(3)31-34-29(27(16-33)43-31)21-7-5-20(2)6-8-21)26-14-22(13-23(15-32)40(26)35-25)38-11-9-37(10-12-38)19-28(42)39-17-24(41)18-39/h5-8,13-14,24,41H,4,9-12,15,17-19H2,1-3H3
• InChIKey: HVKWTUJYFGQDSD-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 104.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[2-ethyl-7-(fluoromethyl)-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile (CID 158159136) is 2-[[2-ethyl-7-(fluoromethyl)-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]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-7-(fluoromethyl)-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[2-ethyl-7-(fluoromethyl)-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile is CCc1nn2c(CF)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-7-(fluoromethyl)-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is HVKWTUJYFGQDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN8O2S/c1-4-25-30(36(3)31-34-29(27(16-33)43-31)21-7-5-20(2)6-8-21)26-14-22(13-23(15-32)40(26)35-25)38-11-9-37(10-12-38)19-28(42)39-17-24(41)18-39/h5-8,13-14,24,41H,4,9-12,15,17-19H2,1-3H3.

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

2-[[2-ethyl-7-(fluoromethyl)-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 602.74 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-7-(fluoromethyl)-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 158159136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).