3-(pyridin-3-ylmethoxymethyl)-7-pyrimidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid

C18H18F3N7O3 — CID 155843801

IUPAC3-(pyridin-3-ylmethoxymethyl)-7-pyrimidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCn3c(COCc4cccnc4)nnc3C2)nc1
InChIInChI=1S/C16H17N7O.C2HF3O2/c1-3-13(9-17-4-1)11-24-12-15-21-20-14-10-22(7-8-23(14)15)16-18-5-2-6-19-16;3-2(4,5)1(6)7/h1-6,9H,7-8,10-12H2;(H,6,7)
InChIKeyGDFXQZBZGVRIMY-UHFFFAOYSA-N
MW437.38 g/mol
LogP1.83
Rot. Bonds5

About 3-(pyridin-3-ylmethoxymethyl)-7-pyrimidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid

3-(pyridin-3-ylmethoxymethyl)-7-pyrimidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 155843801) has the molecular formula C18H18F3N7O3 and a molecular weight of 437.38 g/mol. Its IUPAC name is 3-(pyridin-3-ylmethoxymethyl)-7-pyrimidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(pyridin-3-ylmethoxymethyl)-7-pyrimidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID155843801
Molecular FormulaC18H18F3N7O3
Molecular Weight437.38 g/mol
Exact Mass437.14
IUPAC Name3-(pyridin-3-ylmethoxymethyl)-7-pyrimidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCn3c(COCc4cccnc4)nnc3C2)nc1
InChIInChI=1S/C16H17N7O.C2HF3O2/c1-3-13(9-17-4-1)11-24-12-15-21-20-14-10-22(7-8-23(14)15)16-18-5-2-6-19-16;3-2(4,5)1(6)7/h1-6,9H,7-8,10-12H2;(H,6,7)
InChIKeyGDFXQZBZGVRIMY-UHFFFAOYSA-N
XLogP1.83
TPSA119.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

7-(5-fluoropyrimidin-2-yl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 97405262
7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155855357
7-(cyclohexylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 155878450
7-(pyridin-3-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 118745558
7-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 155874766
N,N-dimethyl-2-[[7-(6-methylpyridazin-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methoxy]ethanamine;2,2,2-trifluoroacetic acid
CID 155841806
5-(pyridin-3-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 171689858
5-(pyridin-3-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid)
CID 155862215
3-(pyridin-2-yloxymethyl)-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid
CID 171694392
2-(pyridin-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171697210
6-(pyridin-3-ylmethoxymethyl)pyridine-3-carboxylic acid
CID 83214712
4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;2,2,2-trifluoroacetic acid
CID 155857492

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-3-ylmethoxymethyl)-7-pyrimidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(pyridin-3-ylmethoxymethyl)-7-pyrimidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid (CID 155843801) is 3-(pyridin-3-ylmethoxymethyl)-7-pyrimidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(pyridin-3-ylmethoxymethyl)-7-pyrimidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(pyridin-3-ylmethoxymethyl)-7-pyrimidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCn3c(COCc4cccnc4)nnc3C2)nc1.
What is the InChIKey of 3-(pyridin-3-ylmethoxymethyl)-7-pyrimidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is GDFXQZBZGVRIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O.C2HF3O2/c1-3-13(9-17-4-1)11-24-12-15-21-20-14-10-22(7-8-23(14)15)16-18-5-2-6-19-16;3-2(4,5)1(6)7/h1-6,9H,7-8,10-12H2;(H,6,7).
What are the key properties of 3-(pyridin-3-ylmethoxymethyl)-7-pyrimidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid?
3-(pyridin-3-ylmethoxymethyl)-7-pyrimidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 437.38 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-3-ylmethoxymethyl)-7-pyrimidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).