[3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C20H17F3N6O2 — CID 86271973

IUPAC[3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(c1ncccc1-n1nccn1)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2
InChIInChI=1S/C20H17F3N6O2/c21-20(22,23)13-3-4-17(25-10-13)31-16-9-12-8-15(16)28(11-12)19(30)18-14(2-1-5-24-18)29-26-6-7-27-29/h1-7,10,12,15-16H,8-9,11H2
InChIKeyFLULXEHMBMNJCY-UHFFFAOYSA-N
MW430.39 g/mol
LogP2.76
Rot. Bonds4

About [3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

[3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 86271973) has the molecular formula C20H17F3N6O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is [3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID86271973
Molecular FormulaC20H17F3N6O2
Molecular Weight430.39 g/mol
Exact Mass430.14
IUPAC Name[3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(c1ncccc1-n1nccn1)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2
InChIInChI=1S/C20H17F3N6O2/c21-20(22,23)13-3-4-17(25-10-13)31-16-9-12-8-15(16)28(11-12)19(30)18-14(2-1-5-24-18)29-26-6-7-27-29/h1-7,10,12,15-16H,8-9,11H2
InChIKeyFLULXEHMBMNJCY-UHFFFAOYSA-N
XLogP2.76
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 86271973) is [3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is O=C(c1ncccc1-n1nccn1)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2.
What is the InChIKey of [3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is FLULXEHMBMNJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2/c21-20(22,23)13-3-4-17(25-10-13)31-16-9-12-8-15(16)28(11-12)19(30)18-14(2-1-5-24-18)29-26-6-7-27-29/h1-7,10,12,15-16H,8-9,11H2.
What are the key properties of [3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
[3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 430.39 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 86271973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).