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

C22H22F6N6O5 — CID 118745783

IUPAC5-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCCn3nnc(COc4ccccn4)c3C2)nc1
InChIInChI=1S/C18H20N6O.2C2HF3O2/c1-3-8-19-15(6-1)12-23-10-5-11-24-17(13-23)16(21-22-24)14-25-18-7-2-4-9-20-18;2*3-2(4,5)1(6)7/h1-4,6-9H,5,10-14H2;2*(H,6,7)
InChIKeyJLAXZWIWXICLRT-UHFFFAOYSA-N
MW564.44 g/mol
LogP3.32
Rot. Bonds5

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

5-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745783) has the molecular formula C22H22F6N6O5 and a molecular weight of 564.44 g/mol. Its IUPAC name is 5-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745783
Molecular FormulaC22H22F6N6O5
Molecular Weight564.44 g/mol
Exact Mass564.16
IUPAC Name5-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCCn3nnc(COc4ccccn4)c3C2)nc1
InChIInChI=1S/C18H20N6O.2C2HF3O2/c1-3-8-19-15(6-1)12-23-10-5-11-24-17(13-23)16(21-22-24)14-25-18-7-2-4-9-20-18;2*3-2(4,5)1(6)7/h1-4,6-9H,5,10-14H2;2*(H,6,7)
InChIKeyJLAXZWIWXICLRT-UHFFFAOYSA-N
XLogP3.32
TPSA143.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

5-(Pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97519086
US20240067637, Example 49
CID 166070767
US20240067637, Example 55
CID 166070772
US20240067637, Example 47
CID 166070773
US20240067637, Example 57
CID 166070784
US20250051323, Example 27
CID 168179713
US20250051323, Example 24
CID 168179732
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
7-(cyclopropylmethoxymethyl)-5-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746444
7-(Pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
CID 118747237
4-[2-Fluoro-4-[4-(pyridin-2-yloxymethyl)triazol-1-yl]phenyl]morpholine
CID 10237040
5-Fluoro-2-[1-methyl-5-(pyridin-2-yloxymethyl)triazol-4-yl]pyridine
CID 69093934

Frequently Asked Questions

What is the IUPAC name of 5-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 118745783) is 5-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCCn3nnc(COc4ccccn4)c3C2)nc1.
What is the InChIKey of 5-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JLAXZWIWXICLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O.2C2HF3O2/c1-3-8-19-15(6-1)12-23-10-5-11-24-17(13-23)16(21-22-24)14-25-18-7-2-4-9-20-18;2*3-2(4,5)1(6)7/h1-4,6-9H,5,10-14H2;2*(H,6,7).
What are the key properties of 5-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
5-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 564.44 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).