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

C28H28F2N8O2S — CID 146267593

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

2-[[2-ethyl-6-fluoro-5-[4-(3-hydroxyazetidine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267593) has the molecular formula C28H28F2N8O2S and a molecular weight of 578.65 g/mol. Its IUPAC name is 2-[[2-ethyl-6-fluoro-5-[4-(3-hydroxyazetidine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-ethyl-6-fluoro-5-[4-(3-hydroxyazetidine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 146267593
• Molecular Formula: C28H28F2N8O2S
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.20
• IUPAC Name: 2-[[2-ethyl-6-fluoro-5-[4-(3-hydroxyazetidine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCc1nn2cc(F)c(N3CCN(C(=O)N4CC(O)C4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C28H28F2N8O2S/c1-3-21-26(34(2)27-32-25(24(13-31)41-27)17-4-6-18(29)7-5-17)23-12-22(20(30)16-38(23)33-21)35-8-10-36(11-9-35)28(40)37-14-19(39)15-37/h4-7,12,16,19,39H,3,8-11,14-15H2,1-2H3
• InChIKey: YSVQOBCGNIJKKF-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 104.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[2-ethyl-6-fluoro-5-[4-(3-hydroxyazetidine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267593) is 2-[[2-ethyl-6-fluoro-5-[4-(3-hydroxyazetidine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

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

The canonical SMILES for 2-[[2-ethyl-6-fluoro-5-[4-(3-hydroxyazetidine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nn2cc(F)c(N3CCN(C(=O)N4CC(O)C4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

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

The InChIKey is YSVQOBCGNIJKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N8O2S/c1-3-21-26(34(2)27-32-25(24(13-31)41-27)17-4-6-18(29)7-5-17)23-12-22(20(30)16-38(23)33-21)35-8-10-36(11-9-35)28(40)37-14-19(39)15-37/h4-7,12,16,19,39H,3,8-11,14-15H2,1-2H3.

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

2-[[2-ethyl-6-fluoro-5-[4-(3-hydroxyazetidine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 578.65 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-6-fluoro-5-[4-(3-hydroxyazetidine-1-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 146267593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).