2-[6-(2-aminophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride

C27H25Cl2F3N6O3 — CID 177322537

About 2-[6-(2-aminophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride

2-[6-(2-aminophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride (PubChem CID 177322537) has the molecular formula C27H25Cl2F3N6O3 and a molecular weight of 609.44 g/mol. Its IUPAC name is 2-[6-(2-aminophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[6-(2-aminophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride
• PubChem CID: 177322537
• Molecular Formula: C27H25Cl2F3N6O3
• Molecular Weight: 609.44 g/mol
• Exact Mass: 608.13
• IUPAC Name: 2-[6-(2-aminophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride
• SMILES: CCc1c(-c2ccccc2N)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.Cl
• InChI: InChI=1S/C27H24ClF3N6O3.ClH/c1-2-21-23(17-5-3-4-6-19(17)32)25(39)37-26(34-24(35-37)15-9-11-40-12-10-15)36(21)14-22(38)33-20-8-7-16(13-18(20)28)27(29,30)31;/h3-9,13H,2,10-12,14,32H2,1H3,(H,33,38);1H
• InChIKey: ZMEGKKMTJZIWDK-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 116.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.44
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-aminophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride?

The IUPAC name of 2-[6-(2-aminophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride (CID 177322537) is 2-[6-(2-aminophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride.

What is the SMILES notation for 2-[6-(2-aminophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride?

The canonical SMILES for 2-[6-(2-aminophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride is CCc1c(-c2ccccc2N)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.Cl.

What is the InChIKey of 2-[6-(2-aminophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride?

The InChIKey is ZMEGKKMTJZIWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N6O3.ClH/c1-2-21-23(17-5-3-4-6-19(17)32)25(39)37-26(34-24(35-37)15-9-11-40-12-10-15)36(21)14-22(38)33-20-8-7-16(13-18(20)28)27(29,30)31;/h3-9,13H,2,10-12,14,32H2,1H3,(H,33,38);1H.

What are the key properties of 2-[6-(2-aminophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride?

2-[6-(2-aminophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride has a molecular weight of 609.44 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2-aminophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride is sourced from PubChem (CID 177322537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).