3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C18H18F3N7O3 — CID 118742601

IUPAC3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(OCc2nnn3c2CN(c2ncccn2)CCC3)nc1
InChIInChI=1S/C16H17N7O.C2HF3O2/c1-2-6-17-15(5-1)24-12-13-14-11-22(16-18-7-3-8-19-16)9-4-10-23(14)21-20-13;3-2(4,5)1(6)7/h1-3,5-8H,4,9-12H2;(H,6,7)
InChIKeyULLARIDVLXJVCK-UHFFFAOYSA-N
MW437.38 g/mol
LogP2.09
Rot. Bonds4

About 3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118742601) has the molecular formula C18H18F3N7O3 and a molecular weight of 437.38 g/mol. Its IUPAC name is 3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118742601
Molecular FormulaC18H18F3N7O3
Molecular Weight437.38 g/mol
Exact Mass437.14
IUPAC Name3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(OCc2nnn3c2CN(c2ncccn2)CCC3)nc1
InChIInChI=1S/C16H17N7O.C2HF3O2/c1-2-6-17-15(5-1)24-12-13-14-11-22(16-18-7-3-8-19-16)9-4-10-23(14)21-20-13;3-2(4,5)1(6)7/h1-3,5-8H,4,9-12H2;(H,6,7)
InChIKeyULLARIDVLXJVCK-UHFFFAOYSA-N
XLogP2.09
TPSA119.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118742601) is 3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(OCc2nnn3c2CN(c2ncccn2)CCC3)nc1.
What is the InChIKey of 3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is ULLARIDVLXJVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O.C2HF3O2/c1-2-6-17-15(5-1)24-12-13-14-11-22(16-18-7-3-8-19-16)9-4-10-23(14)21-20-13;3-2(4,5)1(6)7/h1-3,5-8H,4,9-12H2;(H,6,7).
What are the key properties of 3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 437.38 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).