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

C20H18F3N7O2 — CID 86271696

IUPAC[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1cnc(C(=O)N2CC3CC(Oc4cnc(C(F)(F)F)cn4)C2C3)c(-n2nccn2)c1
InChIInChI=1S/C20H18F3N7O2/c1-11-4-14(30-27-2-3-28-30)18(26-7-11)19(31)29-10-12-5-13(29)15(6-12)32-17-9-24-16(8-25-17)20(21,22)23/h2-4,7-9,12-13,15H,5-6,10H2,1H3
InChIKeyYLFJSQKDYGUXAW-UHFFFAOYSA-N
MW445.41 g/mol
LogP2.46
Rot. Bonds4

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

[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 86271696) has the molecular formula C20H18F3N7O2 and a molecular weight of 445.41 g/mol. Its IUPAC name is [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID86271696
Molecular FormulaC20H18F3N7O2
Molecular Weight445.41 g/mol
Exact Mass445.15
IUPAC Name[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1cnc(C(=O)N2CC3CC(Oc4cnc(C(F)(F)F)cn4)C2C3)c(-n2nccn2)c1
InChIInChI=1S/C20H18F3N7O2/c1-11-4-14(30-27-2-3-28-30)18(26-7-11)19(31)29-10-12-5-13(29)15(6-12)32-17-9-24-16(8-25-17)20(21,22)23/h2-4,7-9,12-13,15H,5-6,10H2,1H3
InChIKeyYLFJSQKDYGUXAW-UHFFFAOYSA-N
XLogP2.46
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]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]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 86271696) is [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone is Cc1cnc(C(=O)N2CC3CC(Oc4cnc(C(F)(F)F)cn4)C2C3)c(-n2nccn2)c1.
What is the InChIKey of [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is YLFJSQKDYGUXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O2/c1-11-4-14(30-27-2-3-28-30)18(26-7-11)19(31)29-10-12-5-13(29)15(6-12)32-17-9-24-16(8-25-17)20(21,22)23/h2-4,7-9,12-13,15H,5-6,10H2,1H3.
What are the key properties of [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 445.41 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 86271696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).