[(3aR,7aR)-1-[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrazin-2-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone

C23H24F3N7O2 — CID 121417329

IUPAC[(3aR,7aR)-1-[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrazin-2-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCC(O)(c1cncc(N2CC[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)n1)C(F)(F)F
InChIInChI=1S/C23H24F3N7O2/c1-22(35,23(24,25)26)19-12-27-13-20(30-19)32-11-7-15-6-10-31(14-18(15)32)21(34)16-4-2-3-5-17(16)33-28-8-9-29-33/h2-5,8-9,12-13,15,18,35H,6-7,10-11,14H2,1H3/t15-,18-,22?/m0/s1
InChIKeyCUGIZDREMFDCOX-CIQNTRFYSA-N
MW487.49 g/mol
LogP2.57
Rot. Bonds4

About [(3aR,7aR)-1-[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrazin-2-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone

[(3aR,7aR)-1-[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrazin-2-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 121417329) has the molecular formula C23H24F3N7O2 and a molecular weight of 487.49 g/mol. Its IUPAC name is [(3aR,7aR)-1-[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrazin-2-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,7aR)-1-[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrazin-2-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID121417329
Molecular FormulaC23H24F3N7O2
Molecular Weight487.49 g/mol
Exact Mass487.19
IUPAC Name[(3aR,7aR)-1-[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrazin-2-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCC(O)(c1cncc(N2CC[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)n1)C(F)(F)F
InChIInChI=1S/C23H24F3N7O2/c1-22(35,23(24,25)26)19-12-27-13-20(30-19)32-11-7-15-6-10-31(14-18(15)32)21(34)16-4-2-3-5-17(16)33-28-8-9-29-33/h2-5,8-9,12-13,15,18,35H,6-7,10-11,14H2,1H3/t15-,18-,22?/m0/s1
InChIKeyCUGIZDREMFDCOX-CIQNTRFYSA-N
XLogP2.57
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3aR,7aR)-1-[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrazin-2-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

(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
(2-(2H-1,2,3-triazol-2-yl)phenyl)(2-((5-(trifluoromethyl)pyrazin-2-yl)amino)-7-azabicyclo[2.2.1]heptan-7-yl)methanone
CID 90413591
N-[(1S,2S)-2-{[3-Ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino}cyclopentyl]-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 118308120
N-[(1S,2S)-2-{[3-Methyl-5-(trifluoromethyl)pyrazin-2-yl]amino}cyclopentyl]-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 118308298
[2-(3,6-Dimethylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
CID 52917748
2-(3,6-Dimethylpyrazin-2-yl)-5-{[4-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}octahydropyrrolo[3,4-c]pyrrole
CID 52917751
(1R,6S)-8-(3,6-Dimethylpyrazin-2-yl)-3-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}-3,8-diazabicyclo[4.2.0]octane
CID 52919940
(1R,6S)-8-(3,6-Dimethylpyrazin-2-yl)-3-{[2-fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}-3,8-diazabicyclo[4.2.0]octane
CID 52920051
[(1R,6S)-8-(3,6-dimethylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52920052
(1R,6S)-8-(5-Methylpyrazin-2-yl)-3-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}-3,8-diazabicyclo[4.2.0]octane
CID 52920053
(1R,6S)-3-{[2-Fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octane
CID 52920054
[4-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(5-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 52920055

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-1-[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrazin-2-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(3aR,7aR)-1-[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrazin-2-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 121417329) is [(3aR,7aR)-1-[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrazin-2-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(3aR,7aR)-1-[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrazin-2-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(3aR,7aR)-1-[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrazin-2-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone is CC(O)(c1cncc(N2CC[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)n1)C(F)(F)F.
What is the InChIKey of [(3aR,7aR)-1-[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrazin-2-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is CUGIZDREMFDCOX-CIQNTRFYSA-N. The full InChI is InChI=1S/C23H24F3N7O2/c1-22(35,23(24,25)26)19-12-27-13-20(30-19)32-11-7-15-6-10-31(14-18(15)32)21(34)16-4-2-3-5-17(16)33-28-8-9-29-33/h2-5,8-9,12-13,15,18,35H,6-7,10-11,14H2,1H3/t15-,18-,22?/m0/s1.
What are the key properties of [(3aR,7aR)-1-[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrazin-2-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(3aR,7aR)-1-[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrazin-2-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 487.49 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-1-[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrazin-2-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 121417329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).