[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone

C21H21F3N8O — CID 86271234

IUPAC[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC3CCC2C(Nc2cnc(C(F)(F)F)cn2)C3)n1
InChIInChI=1S/C21H21F3N8O/c1-12-2-4-16(32-27-6-7-28-32)19(29-12)20(33)31-11-13-3-5-15(31)14(8-13)30-18-10-25-17(9-26-18)21(22,23)24/h2,4,6-7,9-10,13-15H,3,5,8,11H2,1H3,(H,26,30)
InChIKeySVHKTRKRXMFRIK-UHFFFAOYSA-N
MW458.45 g/mol
LogP2.88
Rot. Bonds4

About [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 86271234) has the molecular formula C21H21F3N8O and a molecular weight of 458.45 g/mol. Its IUPAC name is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

Compound Name[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
PubChem CID86271234
Molecular FormulaC21H21F3N8O
Molecular Weight458.45 g/mol
Exact Mass458.18
IUPAC Name[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC3CCC2C(Nc2cnc(C(F)(F)F)cn2)C3)n1
InChIInChI=1S/C21H21F3N8O/c1-12-2-4-16(32-27-6-7-28-32)19(29-12)20(33)31-11-13-3-5-15(31)14(8-13)30-18-10-25-17(9-26-18)21(22,23)24/h2,4,6-7,9-10,13-15H,3,5,8,11H2,1H3,(H,26,30)
InChIKeySVHKTRKRXMFRIK-UHFFFAOYSA-N
XLogP2.88
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-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]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 86271234) is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone.
What is the SMILES notation for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The canonical SMILES for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CC3CCC2C(Nc2cnc(C(F)(F)F)cn2)C3)n1.
What is the InChIKey of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The InChIKey is SVHKTRKRXMFRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N8O/c1-12-2-4-16(32-27-6-7-28-32)19(29-12)20(33)31-11-13-3-5-15(31)14(8-13)30-18-10-25-17(9-26-18)21(22,23)24/h2,4,6-7,9-10,13-15H,3,5,8,11H2,1H3,(H,26,30).
What are the key properties of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 458.45 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 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]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 86271234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).