2-[[5-[2-(2,2-dimethyl-1,3-dioxane-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C33H36FN7O3S — CID 162392254

About 2-[[5-[2-(2,2-dimethyl-1,3-dioxane-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[5-[2-(2,2-dimethyl-1,3-dioxane-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 162392254) has the molecular formula C33H36FN7O3S and a molecular weight of 629.76 g/mol. Its IUPAC name is 2-[[5-[2-(2,2-dimethyl-1,3-dioxane-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[5-[2-(2,2-dimethyl-1,3-dioxane-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 162392254
• Molecular Formula: C33H36FN7O3S
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.26
• IUPAC Name: 2-[[5-[2-(2,2-dimethyl-1,3-dioxane-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCc1nn2c(C)cc(N3CC4(CN(C(=O)C5CCOC(C)(C)O5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C33H36FN7O3S/c1-6-24-29(38(5)31-36-28(27(15-35)45-31)21-7-9-22(34)10-8-21)25-14-23(13-20(2)41(25)37-24)39-16-33(17-39)18-40(19-33)30(42)26-11-12-43-32(3,4)44-26/h7-10,13-14,26H,6,11-12,16-19H2,1-5H3
• InChIKey: NMKPWSABUQOLSS-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 99.23 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(2,2-dimethyl-1,3-dioxane-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[5-[2-(2,2-dimethyl-1,3-dioxane-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 162392254) is 2-[[5-[2-(2,2-dimethyl-1,3-dioxane-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[5-[2-(2,2-dimethyl-1,3-dioxane-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[5-[2-(2,2-dimethyl-1,3-dioxane-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nn2c(C)cc(N3CC4(CN(C(=O)C5CCOC(C)(C)O5)C4)C3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of 2-[[5-[2-(2,2-dimethyl-1,3-dioxane-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is NMKPWSABUQOLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7O3S/c1-6-24-29(38(5)31-36-28(27(15-35)45-31)21-7-9-22(34)10-8-21)25-14-23(13-20(2)41(25)37-24)39-16-33(17-39)18-40(19-33)30(42)26-11-12-43-32(3,4)44-26/h7-10,13-14,26H,6,11-12,16-19H2,1-5H3.

What are the key properties of 2-[[5-[2-(2,2-dimethyl-1,3-dioxane-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[[5-[2-(2,2-dimethyl-1,3-dioxane-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 629.76 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-(2,2-dimethyl-1,3-dioxane-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 162392254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).