1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one

C13H17F3N4O2 — CID 90637953

IUPAC1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCN(C)c1cncc(OC2CCN(C(=O)CC(F)(F)F)C2)n1
InChIInChI=1S/C13H17F3N4O2/c1-19(2)10-6-17-7-11(18-10)22-9-3-4-20(8-9)12(21)5-13(14,15)16/h6-7,9H,3-5,8H2,1-2H3
InChIKeyCLKCHYPFCNNOGI-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.47
Rot. Bonds4

About 1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one

1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 90637953) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is 1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID90637953
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Name1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCN(C)c1cncc(OC2CCN(C(=O)CC(F)(F)F)C2)n1
InChIInChI=1S/C13H17F3N4O2/c1-19(2)10-6-17-7-11(18-10)22-9-3-4-20(8-9)12(21)5-13(14,15)16/h6-7,9H,3-5,8H2,1-2H3
InChIKeyCLKCHYPFCNNOGI-UHFFFAOYSA-N
XLogP1.47
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-2-ethoxyethanone
CID 91627081
2-cyclohexyl-1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]ethanone
CID 90637761
4-chloro-1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]butan-1-one
CID 90637772
ethyl 3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidine-1-carboxylate
CID 90637870
1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 90637713
[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-pyrimidin-2-ylmethanone
CID 100619229
[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-morpholin-4-ylmethanone
CID 90638060
2-(3,4-dimethoxyphenyl)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]ethanone
CID 100616751
[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 90637779
N-cycloheptyl-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidine-1-carboxamide
CID 90638058
1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 90637973
(5S)-5-[(3S)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 100615889

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one (CID 90637953) is 1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one is CN(C)c1cncc(OC2CCN(C(=O)CC(F)(F)F)C2)n1.
What is the InChIKey of 1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is CLKCHYPFCNNOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-19(2)10-6-17-7-11(18-10)22-9-3-4-20(8-9)12(21)5-13(14,15)16/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 318.30 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 90637953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).