ethyl 7-(4-cyanophenyl)-2-[[hydroxy(methoxy)methyl]amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C25H23F3N6O4 — CID 91188135

About ethyl 7-(4-cyanophenyl)-2-[[hydroxy(methoxy)methyl]amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-(4-cyanophenyl)-2-[[hydroxy(methoxy)methyl]amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 91188135) has the molecular formula C25H23F3N6O4 and a molecular weight of 528.49 g/mol. Its IUPAC name is ethyl 7-(4-cyanophenyl)-2-[[hydroxy(methoxy)methyl]amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-(4-cyanophenyl)-2-[[hydroxy(methoxy)methyl]amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 91188135
• Molecular Formula: C25H23F3N6O4
• Molecular Weight: 528.49 g/mol
• Exact Mass: 528.17
• IUPAC Name: ethyl 7-(4-cyanophenyl)-2-[[hydroxy(methoxy)methyl]amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(O)OC)nn2C1c1ccc(C#N)cc1
• InChI: InChI=1S/C25H23F3N6O4/c1-4-38-21(35)19-14(2)33(18-7-5-6-17(12-18)25(26,27)28)23-30-22(31-24(36)37-3)32-34(23)20(19)16-10-8-15(13-29)9-11-16/h5-12,20,24,36H,4H2,1-3H3,(H,31,32)
• InChIKey: JBGQXTIFRFIGCA-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 125.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.49
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-cyanophenyl)-2-[[hydroxy(methoxy)methyl]amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 7-(4-cyanophenyl)-2-[[hydroxy(methoxy)methyl]amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 91188135) is ethyl 7-(4-cyanophenyl)-2-[[hydroxy(methoxy)methyl]amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 7-(4-cyanophenyl)-2-[[hydroxy(methoxy)methyl]amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 7-(4-cyanophenyl)-2-[[hydroxy(methoxy)methyl]amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(O)OC)nn2C1c1ccc(C#N)cc1.

What is the InChIKey of ethyl 7-(4-cyanophenyl)-2-[[hydroxy(methoxy)methyl]amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is JBGQXTIFRFIGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O4/c1-4-38-21(35)19-14(2)33(18-7-5-6-17(12-18)25(26,27)28)23-30-22(31-24(36)37-3)32-34(23)20(19)16-10-8-15(13-29)9-11-16/h5-12,20,24,36H,4H2,1-3H3,(H,31,32).

What are the key properties of ethyl 7-(4-cyanophenyl)-2-[[hydroxy(methoxy)methyl]amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

ethyl 7-(4-cyanophenyl)-2-[[hydroxy(methoxy)methyl]amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 528.49 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(4-cyanophenyl)-2-[[hydroxy(methoxy)methyl]amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 91188135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).