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

C21H19F3N6O2 — CID 90414265

IUPAC[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1cnc(C(=O)N2CC3C[C@@H](Oc4ccc(C(F)(F)F)cn4)[C@@H]2C3)c(-n2nccn2)c1
InChIInChI=1S/C21H19F3N6O2/c1-12-6-16(30-27-4-5-28-30)19(26-9-12)20(31)29-11-13-7-15(29)17(8-13)32-18-3-2-14(10-25-18)21(22,23)24/h2-6,9-10,13,15,17H,7-8,11H2,1H3/t13?,15-,17+/m0/s1
InChIKeyOAQRBSBYWFGTPG-BOBJKBKNSA-N
MW444.42 g/mol
LogP3.07
Rot. Bonds4

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

[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 90414265) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID90414265
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1cnc(C(=O)N2CC3C[C@@H](Oc4ccc(C(F)(F)F)cn4)[C@@H]2C3)c(-n2nccn2)c1
InChIInChI=1S/C21H19F3N6O2/c1-12-6-16(30-27-4-5-28-30)19(26-9-12)20(31)29-11-13-7-15(29)17(8-13)32-18-3-2-14(10-25-18)21(22,23)24/h2-6,9-10,13,15,17H,7-8,11H2,1H3/t13?,15-,17+/m0/s1
InChIKeyOAQRBSBYWFGTPG-BOBJKBKNSA-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 [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,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 [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 90414265) is [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is Cc1cnc(C(=O)N2CC3C[C@@H](Oc4ccc(C(F)(F)F)cn4)[C@@H]2C3)c(-n2nccn2)c1.
What is the InChIKey of [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is OAQRBSBYWFGTPG-BOBJKBKNSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-12-6-16(30-27-4-5-28-30)19(26-9-12)20(31)29-11-13-7-15(29)17(8-13)32-18-3-2-14(10-25-18)21(22,23)24/h2-6,9-10,13,15,17H,7-8,11H2,1H3/t13?,15-,17+/m0/s1.
What are the key properties of [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,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 [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 90414265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).