methyl 5-(4-cyanophenyl)-2-[3-[1H-inden-1-yl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

C40H41F3N6O4 — CID 151524655

About methyl 5-(4-cyanophenyl)-2-[3-[1H-inden-1-yl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

methyl 5-(4-cyanophenyl)-2-[3-[1H-inden-1-yl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (PubChem CID 151524655) has the molecular formula C40H41F3N6O4 and a molecular weight of 726.80 g/mol. Its IUPAC name is methyl 5-(4-cyanophenyl)-2-[3-[1H-inden-1-yl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(4-cyanophenyl)-2-[3-[1H-inden-1-yl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• PubChem CID: 151524655
• Molecular Formula: C40H41F3N6O4
• Molecular Weight: 726.80 g/mol
• Exact Mass: 726.31
• IUPAC Name: methyl 5-(4-cyanophenyl)-2-[3-[1H-inden-1-yl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nn(CCCN(CCOC(C)(C)C)C3C=Cc4ccccc43)c(=O)n2C1c1ccc(C#N)cc1
• InChI: InChI=1S/C40H41F3N6O4/c1-26-34(36(50)52-5)35(29-16-14-27(25-44)15-17-29)49-37(48(26)31-12-8-11-30(24-31)40(41,42)43)45-47(38(49)51)21-9-20-46(22-23-53-39(2,3)4)33-19-18-28-10-6-7-13-32(28)33/h6-8,10-19,24,33,35H,9,20-23H2,1-5H3
• InChIKey: PVESSWAGYGVKSI-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 105.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.80
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-cyanophenyl)-2-[3-[1H-inden-1-yl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 5-(4-cyanophenyl)-2-[3-[1H-inden-1-yl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (CID 151524655) is methyl 5-(4-cyanophenyl)-2-[3-[1H-inden-1-yl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 5-(4-cyanophenyl)-2-[3-[1H-inden-1-yl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 5-(4-cyanophenyl)-2-[3-[1H-inden-1-yl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nn(CCCN(CCOC(C)(C)C)C3C=Cc4ccccc43)c(=O)n2C1c1ccc(C#N)cc1.

What is the InChIKey of methyl 5-(4-cyanophenyl)-2-[3-[1H-inden-1-yl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The InChIKey is PVESSWAGYGVKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F3N6O4/c1-26-34(36(50)52-5)35(29-16-14-27(25-44)15-17-29)49-37(48(26)31-12-8-11-30(24-31)40(41,42)43)45-47(38(49)51)21-9-20-46(22-23-53-39(2,3)4)33-19-18-28-10-6-7-13-32(28)33/h6-8,10-19,24,33,35H,9,20-23H2,1-5H3.

What are the key properties of methyl 5-(4-cyanophenyl)-2-[3-[1H-inden-1-yl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

methyl 5-(4-cyanophenyl)-2-[3-[1H-inden-1-yl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate has a molecular weight of 726.80 g/mol, XLogP of 7.40, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(4-cyanophenyl)-2-[3-[1H-inden-1-yl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 151524655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).