ethyl 5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylate

C21H17F3N6O2 — CID 11236071

IUPACethyl 5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(Nc2ncc3c(C)nc(-c4cccc(C(F)(F)F)c4)n3n2)c1
InChIInChI=1S/C21H17F3N6O2/c1-3-32-19(31)14-8-16(10-25-9-14)28-20-26-11-17-12(2)27-18(30(17)29-20)13-5-4-6-15(7-13)21(22,23)24/h4-11H,3H2,1-2H3,(H,28,29)
InChIKeyVWDSTYZHNPYFLP-UHFFFAOYSA-N
MW442.40 g/mol
LogP4.43
Rot. Bonds5

About ethyl 5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylate

ethyl 5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylate (PubChem CID 11236071) has the molecular formula C21H17F3N6O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is ethyl 5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylate
PubChem CID11236071
Molecular FormulaC21H17F3N6O2
Molecular Weight442.40 g/mol
Exact Mass442.14
IUPAC Nameethyl 5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(Nc2ncc3c(C)nc(-c4cccc(C(F)(F)F)c4)n3n2)c1
InChIInChI=1S/C21H17F3N6O2/c1-3-32-19(31)14-8-16(10-25-9-14)28-20-26-11-17-12(2)27-18(30(17)29-20)13-5-4-6-15(7-13)21(22,23)24/h4-11H,3H2,1-2H3,(H,28,29)
InChIKeyVWDSTYZHNPYFLP-UHFFFAOYSA-N
XLogP4.43
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylate (CID 11236071) is ethyl 5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylate is CCOC(=O)c1cncc(Nc2ncc3c(C)nc(-c4cccc(C(F)(F)F)c4)n3n2)c1.
What is the InChIKey of ethyl 5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylate?
The InChIKey is VWDSTYZHNPYFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2/c1-3-32-19(31)14-8-16(10-25-9-14)28-20-26-11-17-12(2)27-18(30(17)29-20)13-5-4-6-15(7-13)21(22,23)24/h4-11H,3H2,1-2H3,(H,28,29).
What are the key properties of ethyl 5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylate?
ethyl 5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylate has a molecular weight of 442.40 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 11236071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).