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

C23H27F9N6O6 — CID 118747118

IUPAC5-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CCCn3nnc(CN4CCCC4)c3C2)c1
InChIInChI=1S/C17H24N6.3C2HF3O2/c1-2-8-21(7-1)13-16-17-14-22(9-4-10-23(17)20-19-16)12-15-5-3-6-18-11-15;3*3-2(4,5)1(6)7/h3,5-6,11H,1-2,4,7-10,12-14H2;3*(H,6,7)
InChIKeyAZABKKAANRIOQV-UHFFFAOYSA-N
MW654.49 g/mol
LogP3.57
Rot. Bonds4

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

5-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747118) has the molecular formula C23H27F9N6O6 and a molecular weight of 654.49 g/mol. Its IUPAC name is 5-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747118
Molecular FormulaC23H27F9N6O6
Molecular Weight654.49 g/mol
Exact Mass654.18
IUPAC Name5-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CCCn3nnc(CN4CCCC4)c3C2)c1
InChIInChI=1S/C17H24N6.3C2HF3O2/c1-2-8-21(7-1)13-16-17-14-22(9-4-10-23(17)20-19-16)12-15-5-3-6-18-11-15;3*3-2(4,5)1(6)7/h3,5-6,11H,1-2,4,7-10,12-14H2;3*(H,6,7)
InChIKeyAZABKKAANRIOQV-UHFFFAOYSA-N
XLogP3.57
TPSA161.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.49
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) (CID 118747118) is 5-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CCCn3nnc(CN4CCCC4)c3C2)c1.
What is the InChIKey of 5-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is AZABKKAANRIOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6.3C2HF3O2/c1-2-8-21(7-1)13-16-17-14-22(9-4-10-23(17)20-19-16)12-15-5-3-6-18-11-15;3*3-2(4,5)1(6)7/h3,5-6,11H,1-2,4,7-10,12-14H2;3*(H,6,7).
What are the key properties of 5-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
5-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 654.49 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).