[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C21H19F3N6O2 — CID 90414164

IUPAC[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1ccc(C(=O)N2C[C@H]3C[C@@H](Oc4ccc(C(F)(F)F)cn4)[C@@H]2C3)c(-n2nccn2)n1
InChIInChI=1S/C21H19F3N6O2/c1-12-2-4-15(19(28-12)30-26-6-7-27-30)20(31)29-11-13-8-16(29)17(9-13)32-18-5-3-14(10-25-18)21(22,23)24/h2-7,10,13,16-17H,8-9,11H2,1H3/t13-,16+,17-/m1/s1
InChIKeyFTIPLKXQDISZMV-XOKHGSTOSA-N
MW444.42 g/mol
LogP3.07
Rot. Bonds4

About [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 90414164) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID90414164
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1ccc(C(=O)N2C[C@H]3C[C@@H](Oc4ccc(C(F)(F)F)cn4)[C@@H]2C3)c(-n2nccn2)n1
InChIInChI=1S/C21H19F3N6O2/c1-12-2-4-15(19(28-12)30-26-6-7-27-30)20(31)29-11-13-8-16(29)17(9-13)32-18-5-3-14(10-25-18)21(22,23)24/h2-7,10,13,16-17H,8-9,11H2,1H3/t13-,16+,17-/m1/s1
InChIKeyFTIPLKXQDISZMV-XOKHGSTOSA-N
XLogP3.07
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 90414164) is [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is Cc1ccc(C(=O)N2C[C@H]3C[C@@H](Oc4ccc(C(F)(F)F)cn4)[C@@H]2C3)c(-n2nccn2)n1.
What is the InChIKey of [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is FTIPLKXQDISZMV-XOKHGSTOSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-12-2-4-15(19(28-12)30-26-6-7-27-30)20(31)29-11-13-8-16(29)17(9-13)32-18-5-3-14(10-25-18)21(22,23)24/h2-7,10,13,16-17H,8-9,11H2,1H3/t13-,16+,17-/m1/s1.
What are the key properties of [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 444.42 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 90414164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).