methyl 5-[4-cyano-2-[2-[3-(methylaminomethyl)azetidin-1-yl]ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

C29H30F3N7O3 — CID 118556313

About methyl 5-[4-cyano-2-[2-[3-(methylaminomethyl)azetidin-1-yl]ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

methyl 5-[4-cyano-2-[2-[3-(methylaminomethyl)azetidin-1-yl]ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (PubChem CID 118556313) has the molecular formula C29H30F3N7O3 and a molecular weight of 581.60 g/mol. Its IUPAC name is methyl 5-[4-cyano-2-[2-[3-(methylaminomethyl)azetidin-1-yl]ethyl]phenyl]-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 5-[4-cyano-2-[2-[3-(methylaminomethyl)azetidin-1-yl]ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• PubChem CID: 118556313
• Molecular Formula: C29H30F3N7O3
• Molecular Weight: 581.60 g/mol
• Exact Mass: 581.24
• IUPAC Name: methyl 5-[4-cyano-2-[2-[3-(methylaminomethyl)azetidin-1-yl]ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• SMILES: CNCC1CN(CCc2cc(C#N)ccc2C2C(C(=O)OC)=C(C)N(c3cccc(C(F)(F)F)c3)c3n[nH]c(=O)n32)C1
• InChI: InChI=1S/C29H30F3N7O3/c1-17-24(26(40)42-3)25(23-8-7-18(13-33)11-20(23)9-10-37-15-19(16-37)14-34-2)39-27(35-36-28(39)41)38(17)22-6-4-5-21(12-22)29(30,31)32/h4-8,11-12,19,25,34H,9-10,14-16H2,1-3H3,(H,36,41)
• InChIKey: RCAYWNXXNVCJIR-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.60
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-cyano-2-[2-[3-(methylaminomethyl)azetidin-1-yl]ethyl]phenyl]-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 5-[4-cyano-2-[2-[3-(methylaminomethyl)azetidin-1-yl]ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (CID 118556313) is methyl 5-[4-cyano-2-[2-[3-(methylaminomethyl)azetidin-1-yl]ethyl]phenyl]-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 5-[4-cyano-2-[2-[3-(methylaminomethyl)azetidin-1-yl]ethyl]phenyl]-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 5-[4-cyano-2-[2-[3-(methylaminomethyl)azetidin-1-yl]ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is CNCC1CN(CCc2cc(C#N)ccc2C2C(C(=O)OC)=C(C)N(c3cccc(C(F)(F)F)c3)c3n[nH]c(=O)n32)C1.

What is the InChIKey of methyl 5-[4-cyano-2-[2-[3-(methylaminomethyl)azetidin-1-yl]ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The InChIKey is RCAYWNXXNVCJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O3/c1-17-24(26(40)42-3)25(23-8-7-18(13-33)11-20(23)9-10-37-15-19(16-37)14-34-2)39-27(35-36-28(39)41)38(17)22-6-4-5-21(12-22)29(30,31)32/h4-8,11-12,19,25,34H,9-10,14-16H2,1-3H3,(H,36,41).

What are the key properties of methyl 5-[4-cyano-2-[2-[3-(methylaminomethyl)azetidin-1-yl]ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

methyl 5-[4-cyano-2-[2-[3-(methylaminomethyl)azetidin-1-yl]ethyl]phenyl]-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 581.60 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-cyano-2-[2-[3-(methylaminomethyl)azetidin-1-yl]ethyl]phenyl]-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 118556313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).