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

C21H17F3N6O2 — CID 68871576

IUPAC2-ethyl-5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylic acid
SMILESCCc1ncc(Nc2ncc3c(C)nc(-c4cccc(C(F)(F)F)c4)n3n2)cc1C(=O)O
InChIInChI=1S/C21H17F3N6O2/c1-3-16-15(19(31)32)8-14(9-25-16)28-20-26-10-17-11(2)27-18(30(17)29-20)12-5-4-6-13(7-12)21(22,23)24/h4-10H,3H2,1-2H3,(H,28,29)(H,31,32)
InChIKeyLZJSTUNLDKJKTF-UHFFFAOYSA-N
MW442.40 g/mol
LogP4.52
Rot. Bonds5

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

2-ethyl-5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylic acid (PubChem CID 68871576) has the molecular formula C21H17F3N6O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is 2-ethyl-5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylic acid
PubChem CID68871576
Molecular FormulaC21H17F3N6O2
Molecular Weight442.40 g/mol
Exact Mass442.14
IUPAC Name2-ethyl-5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylic acid
SMILESCCc1ncc(Nc2ncc3c(C)nc(-c4cccc(C(F)(F)F)c4)n3n2)cc1C(=O)O
InChIInChI=1S/C21H17F3N6O2/c1-3-16-15(19(31)32)8-14(9-25-16)28-20-26-10-17-11(2)27-18(30(17)29-20)12-5-4-6-13(7-12)21(22,23)24/h4-10H,3H2,1-2H3,(H,28,29)(H,31,32)
InChIKeyLZJSTUNLDKJKTF-UHFFFAOYSA-N
XLogP4.52
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-ethyl-5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylic acid (CID 68871576) is 2-ethyl-5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-ethyl-5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylic acid is CCc1ncc(Nc2ncc3c(C)nc(-c4cccc(C(F)(F)F)c4)n3n2)cc1C(=O)O.
What is the InChIKey of 2-ethyl-5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is LZJSTUNLDKJKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2/c1-3-16-15(19(31)32)8-14(9-25-16)28-20-26-10-17-11(2)27-18(30(17)29-20)12-5-4-6-13(7-12)21(22,23)24/h4-10H,3H2,1-2H3,(H,28,29)(H,31,32).
What are the key properties of 2-ethyl-5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylic acid?
2-ethyl-5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 442.40 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[[5-methyl-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 68871576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).