[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone

C21H20F3N7O2 — CID 90413955

IUPAC[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CC[C@H]2[C@H](Oc2cnc(C(F)(F)F)cn2)C3)n1
InChIInChI=1S/C21H20F3N7O2/c1-12-2-4-15(31-27-6-7-28-31)19(29-12)20(32)30-11-13-3-5-14(30)16(8-13)33-18-10-25-17(9-26-18)21(22,23)24/h2,4,6-7,9-10,13-14,16H,3,5,8,11H2,1H3/t13-,14+,16-/m1/s1
InChIKeyIMVWCDMMCQJPQZ-IJEWVQPXSA-N
MW459.43 g/mol
LogP2.85
Rot. Bonds4

About [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 90413955) has the molecular formula C21H20F3N7O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

Compound Name[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone
PubChem CID90413955
Molecular FormulaC21H20F3N7O2
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC Name[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CC[C@H]2[C@H](Oc2cnc(C(F)(F)F)cn2)C3)n1
InChIInChI=1S/C21H20F3N7O2/c1-12-2-4-15(31-27-6-7-28-31)19(29-12)20(32)30-11-13-3-5-14(30)16(8-13)33-18-10-25-17(9-26-18)21(22,23)24/h2,4,6-7,9-10,13-14,16H,3,5,8,11H2,1H3/t13-,14+,16-/m1/s1
InChIKeyIMVWCDMMCQJPQZ-IJEWVQPXSA-N
XLogP2.85
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 90413955) is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone.
What is the SMILES notation for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The canonical SMILES for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CC[C@H]2[C@H](Oc2cnc(C(F)(F)F)cn2)C3)n1.
What is the InChIKey of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The InChIKey is IMVWCDMMCQJPQZ-IJEWVQPXSA-N. The full InChI is InChI=1S/C21H20F3N7O2/c1-12-2-4-15(31-27-6-7-28-31)19(29-12)20(32)30-11-13-3-5-14(30)16(8-13)33-18-10-25-17(9-26-18)21(22,23)24/h2,4,6-7,9-10,13-14,16H,3,5,8,11H2,1H3/t13-,14+,16-/m1/s1.
What are the key properties of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone?
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 459.43 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 90413955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).