2-[[2-ethyl-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

C28H29FN8O2S — CID 146267556

About 2-[[2-ethyl-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-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 146267556) has the molecular formula C28H29FN8O2S and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-[[2-ethyl-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-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: 146267556
• Molecular Formula: C28H29FN8O2S
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.21
• IUPAC Name: 2-[[2-ethyl-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: CCc1nn2ccc(N3CCN(C(=O)N4CC(O)C4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C28H29FN8O2S/c1-3-22-26(33(2)27-31-25(24(15-30)40-27)18-4-6-19(29)7-5-18)23-14-20(8-9-37(23)32-22)34-10-12-35(13-11-34)28(39)36-16-21(38)17-36/h4-9,14,21,38H,3,10-13,16-17H2,1-2H3
• InChIKey: RJOFZPPPASIEIQ-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 104.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-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-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 146267556) is 2-[[2-ethyl-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-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-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 CCc1nn2ccc(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-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 RJOFZPPPASIEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O2S/c1-3-22-26(33(2)27-31-25(24(15-30)40-27)18-4-6-19(29)7-5-18)23-14-20(8-9-37(23)32-22)34-10-12-35(13-11-34)28(39)36-16-21(38)17-36/h4-9,14,21,38H,3,10-13,16-17H2,1-2H3.

What are the key properties of 2-[[2-ethyl-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-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 560.66 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-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 146267556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).