ethyl 1-phenyl-4-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate

C25H22F3N9O2 — CID 162651140

About ethyl 1-phenyl-4-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 1-phenyl-4-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 162651140) has the molecular formula C25H22F3N9O2 and a molecular weight of 537.51 g/mol. Its IUPAC name is ethyl 1-phenyl-4-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-phenyl-4-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
• PubChem CID: 162651140
• Molecular Formula: C25H22F3N9O2
• Molecular Weight: 537.51 g/mol
• Exact Mass: 537.18
• IUPAC Name: ethyl 1-phenyl-4-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
• SMILES: CCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1N1CCN(c2cc(C(F)(F)F)nc3ncnn23)CC1
• InChI: InChI=1S/C25H22F3N9O2/c1-2-39-23(38)18-13-29-22-17(14-31-36(22)16-6-4-3-5-7-16)21(18)35-10-8-34(9-11-35)20-12-19(25(26,27)28)33-24-30-15-32-37(20)24/h3-7,12-15H,2,8-11H2,1H3
• InChIKey: WWLXACSJEOBWQK-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 106.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.51
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenyl-4-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate?

The IUPAC name of ethyl 1-phenyl-4-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate (CID 162651140) is ethyl 1-phenyl-4-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate.

What is the SMILES notation for ethyl 1-phenyl-4-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate?

The canonical SMILES for ethyl 1-phenyl-4-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1N1CCN(c2cc(C(F)(F)F)nc3ncnn23)CC1.

What is the InChIKey of ethyl 1-phenyl-4-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate?

The InChIKey is WWLXACSJEOBWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N9O2/c1-2-39-23(38)18-13-29-22-17(14-31-36(22)16-6-4-3-5-7-16)21(18)35-10-8-34(9-11-35)20-12-19(25(26,27)28)33-24-30-15-32-37(20)24/h3-7,12-15H,2,8-11H2,1H3.

What are the key properties of ethyl 1-phenyl-4-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate?

ethyl 1-phenyl-4-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 537.51 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-phenyl-4-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 162651140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).