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

C21H20F3N7O — CID 118939614

IUPAC[3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCC1C2CC(Nc3cnc(C(F)(F)F)cn3)C(C2)N1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H20F3N7O/c1-12-13-8-15(29-19-11-25-18(10-26-19)21(22,23)24)17(9-13)30(12)20(32)14-4-2-3-5-16(14)31-27-6-7-28-31/h2-7,10-13,15,17H,8-9H2,1H3,(H,26,29)
InChIKeyCMJIRZXRLTXVPF-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.18
Rot. Bonds4

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

[3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 118939614) has the molecular formula C21H20F3N7O and a molecular weight of 443.43 g/mol. Its IUPAC name is [3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID118939614
Molecular FormulaC21H20F3N7O
Molecular Weight443.43 g/mol
Exact Mass443.17
IUPAC Name[3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCC1C2CC(Nc3cnc(C(F)(F)F)cn3)C(C2)N1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H20F3N7O/c1-12-13-8-15(29-19-11-25-18(10-26-19)21(22,23)24)17(9-13)30(12)20(32)14-4-2-3-5-16(14)31-27-6-7-28-31/h2-7,10-13,15,17H,8-9H2,1H3,(H,26,29)
InChIKeyCMJIRZXRLTXVPF-UHFFFAOYSA-N
XLogP3.18
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(3S,4S,6R)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118951302
(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1R,3S)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118939763
[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90405036
[(6S)-3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 126762666
[(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 118939747
[(1S,3R,4R,6R)-6-(1,3-benzoxazol-2-ylamino)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118939673
[(1S,3S,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118939618
[3-methyl-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 126748060
[2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90411577
(2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 118882389
[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86271014
[(2R,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86271584

Frequently Asked Questions

What is the IUPAC name of [3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 118939614) is [3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone is CC1C2CC(Nc3cnc(C(F)(F)F)cn3)C(C2)N1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is CMJIRZXRLTXVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O/c1-12-13-8-15(29-19-11-25-18(10-26-19)21(22,23)24)17(9-13)30(12)20(32)14-4-2-3-5-16(14)31-27-6-7-28-31/h2-7,10-13,15,17H,8-9H2,1H3,(H,26,29).
What are the key properties of [3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?
[3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 443.43 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118939614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).