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

C20H18F3N7O — CID 86270844

IUPAC[2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CC2CC(Nc3cnc(C(F)(F)F)cn3)C1C2
InChIInChI=1S/C20H18F3N7O/c21-20(22,23)17-9-25-18(10-24-17)28-14-7-12-8-16(14)29(11-12)19(31)13-3-1-2-4-15(13)30-26-5-6-27-30/h1-6,9-10,12,14,16H,7-8,11H2,(H,25,28)
InChIKeyFFRFKFZPBDAESX-UHFFFAOYSA-N
MW429.41 g/mol
LogP2.79
Rot. Bonds4

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

[2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 86270844) has the molecular formula C20H18F3N7O and a molecular weight of 429.41 g/mol. Its IUPAC name is [2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID86270844
Molecular FormulaC20H18F3N7O
Molecular Weight429.41 g/mol
Exact Mass429.15
IUPAC Name[2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CC2CC(Nc3cnc(C(F)(F)F)cn3)C1C2
InChIInChI=1S/C20H18F3N7O/c21-20(22,23)17-9-25-18(10-24-17)28-14-7-12-8-16(14)29(11-12)19(31)13-3-1-2-4-15(13)30-26-5-6-27-30/h1-6,9-10,12,14,16H,7-8,11H2,(H,25,28)
InChIKeyFFRFKFZPBDAESX-UHFFFAOYSA-N
XLogP2.79
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S,2S)-2-{[3-Ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino}cyclopentyl]-3-(2H-1,2,3-triazol-2-yl)pyridine-2-carboxamide
CID 118308154
N-[(1S,2S)-2-Methyl-2-{[5-(trifluoromethyl)pyrazin-2-yl]amino}cyclopentyl]-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 118308114
N-[(1S,2S)-2-Methyl-2-{[5-(trifluoromethyl)pyrazin-2-yl]amino}cyclopentyl]-3-(2H-1,2,3-triazol-2-yl)pyridine-2-carboxamide
CID 118308152
2-(((3R,6R)-1-(2-(2H-1,2,3-triazol-2-yl)benzoyl)-6-methylpiperidin-3-yl)amino)isonicotinonitrile
CID 76072813
6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 162639718
5-Chloro-N-[(1S,2S)-2-methyl-2-{[5-(trifluoromethyl)pyrazin-2-yl]amino}cyclopentyl]-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 118308285
Phenyl-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10499712
N-(6-(3-(pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)pyridin-3-yl)benzamide
CID 17748379
2-[[2-[(2,5-dimethylpyrazol-3-yl)amino]-5-(trifluoromethyl)-4-pyridyl]amino]-4-fluoro-N-methyl-benzamide
CID 56951292
4,5,11-Trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 86267817
[5-chloro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]methanone
CID 86271116
(2-(2H-1,2,3-triazol-2-yl)phenyl)((1S,2R,4R)-2-((5-(trifluoromethyl)pyrazin-2-yl)amino)-7-azabicyclo[2.2.1]heptan-7-yl)methanone
CID 90411838

Frequently Asked Questions

What is the IUPAC name of [2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 86270844) is [2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is O=C(c1ccccc1-n1nccn1)N1CC2CC(Nc3cnc(C(F)(F)F)cn3)C1C2.
What is the InChIKey of [2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is FFRFKFZPBDAESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O/c21-20(22,23)17-9-25-18(10-24-17)28-14-7-12-8-16(14)29(11-12)19(31)13-3-1-2-4-15(13)30-26-5-6-27-30/h1-6,9-10,12,14,16H,7-8,11H2,(H,25,28).
What are the key properties of [2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
[2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 429.41 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(triazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 86270844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).