ethyl 2-[4-[6-[[4-(2-cyanophenyl)-2-fluorophenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxypropanoate

C33H36FN5O4 — CID 67009358

About ethyl 2-[4-[6-[[4-(2-cyanophenyl)-2-fluorophenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxypropanoate

ethyl 2-[4-[6-[[4-(2-cyanophenyl)-2-fluorophenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxypropanoate (PubChem CID 67009358) has the molecular formula C33H36FN5O4 and a molecular weight of 585.68 g/mol. Its IUPAC name is ethyl 2-[4-[6-[[4-(2-cyanophenyl)-2-fluorophenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxypropanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-[6-[[4-(2-cyanophenyl)-2-fluorophenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxypropanoate
• PubChem CID: 67009358
• Molecular Formula: C33H36FN5O4
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.28
• IUPAC Name: ethyl 2-[4-[6-[[4-(2-cyanophenyl)-2-fluorophenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxypropanoate
• SMILES: CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCC(OC(C)C(=O)OCC)CC2)c2ncnn12
• InChI: InChI=1S/C33H36FN5O4/c1-4-8-30-28(17-23-12-11-22(18-29(23)34)27-10-7-6-9-24(27)19-35)31(40)38(33-36-20-37-39(30)33)25-13-15-26(16-14-25)43-21(3)32(41)42-5-2/h6-7,9-12,18,20-21,25-26H,4-5,8,13-17H2,1-3H3
• InChIKey: BEXAZEFXEFVJBX-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 111.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[6-[[4-(2-cyanophenyl)-2-fluorophenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxypropanoate?

The IUPAC name of ethyl 2-[4-[6-[[4-(2-cyanophenyl)-2-fluorophenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxypropanoate (CID 67009358) is ethyl 2-[4-[6-[[4-(2-cyanophenyl)-2-fluorophenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxypropanoate.

What is the SMILES notation for ethyl 2-[4-[6-[[4-(2-cyanophenyl)-2-fluorophenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxypropanoate?

The canonical SMILES for ethyl 2-[4-[6-[[4-(2-cyanophenyl)-2-fluorophenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxypropanoate is CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCC(OC(C)C(=O)OCC)CC2)c2ncnn12.

What is the InChIKey of ethyl 2-[4-[6-[[4-(2-cyanophenyl)-2-fluorophenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxypropanoate?

The InChIKey is BEXAZEFXEFVJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O4/c1-4-8-30-28(17-23-12-11-22(18-29(23)34)27-10-7-6-9-24(27)19-35)31(40)38(33-36-20-37-39(30)33)25-13-15-26(16-14-25)43-21(3)32(41)42-5-2/h6-7,9-12,18,20-21,25-26H,4-5,8,13-17H2,1-3H3.

What are the key properties of ethyl 2-[4-[6-[[4-(2-cyanophenyl)-2-fluorophenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxypropanoate?

ethyl 2-[4-[6-[[4-(2-cyanophenyl)-2-fluorophenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxypropanoate has a molecular weight of 585.68 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[6-[[4-(2-cyanophenyl)-2-fluorophenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxypropanoate is sourced from PubChem (CID 67009358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).