4-[(5R)-6-amino-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]-3-(2-bromoethyl)benzonitrile

C22H18BrF3N6O — CID 163940464

About 4-[(5R)-6-amino-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]-3-(2-bromoethyl)benzonitrile

4-[(5R)-6-amino-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]-3-(2-bromoethyl)benzonitrile (PubChem CID 163940464) has the molecular formula C22H18BrF3N6O and a molecular weight of 519.33 g/mol. Its IUPAC name is 4-[(5R)-6-amino-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]-3-(2-bromoethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[(5R)-6-amino-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]-3-(2-bromoethyl)benzonitrile
• PubChem CID: 163940464
• Molecular Formula: C22H18BrF3N6O
• Molecular Weight: 519.33 g/mol
• Exact Mass: 518.07
• IUPAC Name: 4-[(5R)-6-amino-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]-3-(2-bromoethyl)benzonitrile
• SMILES: CC1=C(N)[C@@H](c2ccc(C#N)cc2CCBr)n2c(n[nH]c2=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C22H18BrF3N6O/c1-12-18(28)19(17-6-5-13(11-27)9-14(17)7-8-23)32-20(29-30-21(32)33)31(12)16-4-2-3-15(10-16)22(24,25)26/h2-6,9-10,19H,7-8,28H2,1H3,(H,30,33)/t19-/m1/s1
• InChIKey: RQOGTEBYEPIKIV-LJQANCHMSA-N
• XLogP: 4.33
• TPSA: 103.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.33
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-6-amino-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]-3-(2-bromoethyl)benzonitrile?

The IUPAC name of 4-[(5R)-6-amino-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]-3-(2-bromoethyl)benzonitrile (CID 163940464) is 4-[(5R)-6-amino-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]-3-(2-bromoethyl)benzonitrile.

What is the SMILES notation for 4-[(5R)-6-amino-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]-3-(2-bromoethyl)benzonitrile?

The canonical SMILES for 4-[(5R)-6-amino-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]-3-(2-bromoethyl)benzonitrile is CC1=C(N)[C@@H](c2ccc(C#N)cc2CCBr)n2c(n[nH]c2=O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of 4-[(5R)-6-amino-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]-3-(2-bromoethyl)benzonitrile?

The InChIKey is RQOGTEBYEPIKIV-LJQANCHMSA-N. The full InChI is InChI=1S/C22H18BrF3N6O/c1-12-18(28)19(17-6-5-13(11-27)9-14(17)7-8-23)32-20(29-30-21(32)33)31(12)16-4-2-3-15(10-16)22(24,25)26/h2-6,9-10,19H,7-8,28H2,1H3,(H,30,33)/t19-/m1/s1.

What are the key properties of 4-[(5R)-6-amino-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]-3-(2-bromoethyl)benzonitrile?

4-[(5R)-6-amino-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]-3-(2-bromoethyl)benzonitrile has a molecular weight of 519.33 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5R)-6-amino-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]-3-(2-bromoethyl)benzonitrile is sourced from PubChem (CID 163940464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).