2-methoxyethyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate

C28H22F3N7O3 — CID 73052233

About 2-methoxyethyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate

2-methoxyethyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate (PubChem CID 73052233) has the molecular formula C28H22F3N7O3 and a molecular weight of 561.52 g/mol. Its IUPAC name is 2-methoxyethyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-methoxyethyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate
• PubChem CID: 73052233
• Molecular Formula: C28H22F3N7O3
• Molecular Weight: 561.52 g/mol
• Exact Mass: 561.17
• IUPAC Name: 2-methoxyethyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate
• SMILES: COCCOC(=O)Nc1nc2c(-c3cccc(C(F)(F)F)c3)c(C)c(-c3ccnn3-c3ccc(C#N)cc3)cn2n1
• InChI: InChI=1S/C28H22F3N7O3/c1-17-22(23-10-11-33-38(23)21-8-6-18(15-32)7-9-21)16-37-25(34-26(36-37)35-27(39)41-13-12-40-2)24(17)19-4-3-5-20(14-19)28(29,30)31/h3-11,14,16H,12-13H2,1-2H3,(H,35,36,39)
• InChIKey: KRGZDUPHUQIWSZ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 119.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.52
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate?

The IUPAC name of 2-methoxyethyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate (CID 73052233) is 2-methoxyethyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate.

What is the SMILES notation for 2-methoxyethyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate?

The canonical SMILES for 2-methoxyethyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate is COCCOC(=O)Nc1nc2c(-c3cccc(C(F)(F)F)c3)c(C)c(-c3ccnn3-c3ccc(C#N)cc3)cn2n1.

What is the InChIKey of 2-methoxyethyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate?

The InChIKey is KRGZDUPHUQIWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O3/c1-17-22(23-10-11-33-38(23)21-8-6-18(15-32)7-9-21)16-37-25(34-26(36-37)35-27(39)41-13-12-40-2)24(17)19-4-3-5-20(14-19)28(29,30)31/h3-11,14,16H,12-13H2,1-2H3,(H,35,36,39).

What are the key properties of 2-methoxyethyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate?

2-methoxyethyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate has a molecular weight of 561.52 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate is sourced from PubChem (CID 73052233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).