methyl (5R)-5-[2-[[butyl(methyl)amino]methyl]-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

C28H29F3N6O3 — CID 144648988

About methyl (5R)-5-[2-[[butyl(methyl)amino]methyl]-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

methyl (5R)-5-[2-[[butyl(methyl)amino]methyl]-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (PubChem CID 144648988) has the molecular formula C28H29F3N6O3 and a molecular weight of 554.57 g/mol. Its IUPAC name is methyl (5R)-5-[2-[[butyl(methyl)amino]methyl]-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-5-[2-[[butyl(methyl)amino]methyl]-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• PubChem CID: 144648988
• Molecular Formula: C28H29F3N6O3
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.23
• IUPAC Name: methyl (5R)-5-[2-[[butyl(methyl)amino]methyl]-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• SMILES: CCCCN(C)Cc1cc(C#N)ccc1[C@@H]1C(C(=O)OC)=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n21
• InChI: InChI=1S/C28H29F3N6O3/c1-5-6-12-35(3)16-19-13-18(15-32)10-11-22(19)24-23(25(38)40-4)17(2)36(26-33-34-27(39)37(24)26)21-9-7-8-20(14-21)28(29,30)31/h7-11,13-14,24H,5-6,12,16H2,1-4H3,(H,34,39)/t24-/m1/s1
• InChIKey: PFJSYPMARFABBU-XMMPIXPASA-N
• XLogP: 4.88
• TPSA: 107.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-[2-[[butyl(methyl)amino]methyl]-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5R)-5-[2-[[butyl(methyl)amino]methyl]-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (CID 144648988) is methyl (5R)-5-[2-[[butyl(methyl)amino]methyl]-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5R)-5-[2-[[butyl(methyl)amino]methyl]-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5R)-5-[2-[[butyl(methyl)amino]methyl]-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is CCCCN(C)Cc1cc(C#N)ccc1[C@@H]1C(C(=O)OC)=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n21.

What is the InChIKey of methyl (5R)-5-[2-[[butyl(methyl)amino]methyl]-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The InChIKey is PFJSYPMARFABBU-XMMPIXPASA-N. The full InChI is InChI=1S/C28H29F3N6O3/c1-5-6-12-35(3)16-19-13-18(15-32)10-11-22(19)24-23(25(38)40-4)17(2)36(26-33-34-27(39)37(24)26)21-9-7-8-20(14-21)28(29,30)31/h7-11,13-14,24H,5-6,12,16H2,1-4H3,(H,34,39)/t24-/m1/s1.

What are the key properties of methyl (5R)-5-[2-[[butyl(methyl)amino]methyl]-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

methyl (5R)-5-[2-[[butyl(methyl)amino]methyl]-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate has a molecular weight of 554.57 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-5-[2-[[butyl(methyl)amino]methyl]-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 144648988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).