3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrazin-2-one

C11H15F3N4O — CID 115691476

IUPAC3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H15F3N4O/c12-11(13,14)7-18-4-1-8(6-18)5-17-9-10(19)16-3-2-15-9/h2-3,8H,1,4-7H2,(H,15,17)(H,16,19)
InChIKeyYQWRWPLAVKNXRS-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.07
Rot. Bonds4

About 3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrazin-2-one

3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrazin-2-one (PubChem CID 115691476) has the molecular formula C11H15F3N4O and a molecular weight of 276.26 g/mol. Its IUPAC name is 3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrazin-2-one
PubChem CID115691476
Molecular FormulaC11H15F3N4O
Molecular Weight276.26 g/mol
Exact Mass276.12
IUPAC Name3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H15F3N4O/c12-11(13,14)7-18-4-1-8(6-18)5-17-9-10(19)16-3-2-15-9/h2-3,8H,1,4-7H2,(H,15,17)(H,16,19)
InChIKeyYQWRWPLAVKNXRS-UHFFFAOYSA-N
XLogP1.07
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrazin-2-one?
The IUPAC name of 3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrazin-2-one (CID 115691476) is 3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrazin-2-one.
What is the SMILES notation for 3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrazin-2-one?
The canonical SMILES for 3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrazin-2-one is O=c1[nH]ccnc1NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrazin-2-one?
The InChIKey is YQWRWPLAVKNXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O/c12-11(13,14)7-18-4-1-8(6-18)5-17-9-10(19)16-3-2-15-9/h2-3,8H,1,4-7H2,(H,15,17)(H,16,19).
What are the key properties of 3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrazin-2-one?
3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrazin-2-one has a molecular weight of 276.26 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrazin-2-one is sourced from PubChem (CID 115691476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).