2-[[2-ethyl-7-methyl-5-[4-(oxane-4-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C31H34FN7O2S — CID 146267776

About 2-[[2-ethyl-7-methyl-5-[4-(oxane-4-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-7-methyl-5-[4-(oxane-4-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267776) has the molecular formula C31H34FN7O2S and a molecular weight of 587.73 g/mol. Its IUPAC name is 2-[[2-ethyl-7-methyl-5-[4-(oxane-4-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-7-methyl-5-[4-(oxane-4-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 146267776
• Molecular Formula: C31H34FN7O2S
• Molecular Weight: 587.73 g/mol
• Exact Mass: 587.25
• IUPAC Name: 2-[[2-ethyl-7-methyl-5-[4-(oxane-4-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCc1nn2c(C)cc(N3CCN(C(=O)C4CCOCC4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C31H34FN7O2S/c1-4-25-29(36(3)31-34-28(27(19-33)42-31)21-5-7-23(32)8-6-21)26-18-24(17-20(2)39(26)35-25)37-11-13-38(14-12-37)30(40)22-9-15-41-16-10-22/h5-8,17-18,22H,4,9-16H2,1-3H3
• InChIKey: WDAXHUWCYUUUPI-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 90.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.73
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-7-methyl-5-[4-(oxane-4-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-7-methyl-5-[4-(oxane-4-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267776) is 2-[[2-ethyl-7-methyl-5-[4-(oxane-4-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-7-methyl-5-[4-(oxane-4-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-7-methyl-5-[4-(oxane-4-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nn2c(C)cc(N3CCN(C(=O)C4CCOCC4)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of 2-[[2-ethyl-7-methyl-5-[4-(oxane-4-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is WDAXHUWCYUUUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O2S/c1-4-25-29(36(3)31-34-28(27(19-33)42-31)21-5-7-23(32)8-6-21)26-18-24(17-20(2)39(26)35-25)37-11-13-38(14-12-37)30(40)22-9-15-41-16-10-22/h5-8,17-18,22H,4,9-16H2,1-3H3.

What are the key properties of 2-[[2-ethyl-7-methyl-5-[4-(oxane-4-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[[2-ethyl-7-methyl-5-[4-(oxane-4-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 587.73 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-7-methyl-5-[4-(oxane-4-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 146267776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).