1-[2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethenyl]-1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolidin-2-one

C18H18F3N7O — CID 123939996

IUPAC1-[2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethenyl]-1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolidin-2-one
SMILESCc1cnc(C)n2nc(C=Cc3nc(N4CCCC4=O)cn3CC(F)(F)F)nc12
InChIInChI=1S/C18H18F3N7O/c1-11-8-22-12(2)28-17(11)23-13(25-28)5-6-14-24-15(27-7-3-4-16(27)29)9-26(14)10-18(19,20)21/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKeyITXFTBOFSGBCIA-UHFFFAOYSA-N
MW405.38 g/mol
LogP2.80
Rot. Bonds4

About 1-[2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethenyl]-1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolidin-2-one

1-[2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethenyl]-1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolidin-2-one (PubChem CID 123939996) has the molecular formula C18H18F3N7O and a molecular weight of 405.38 g/mol. Its IUPAC name is 1-[2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethenyl]-1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethenyl]-1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolidin-2-one
PubChem CID123939996
Molecular FormulaC18H18F3N7O
Molecular Weight405.38 g/mol
Exact Mass405.15
IUPAC Name1-[2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethenyl]-1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolidin-2-one
SMILESCc1cnc(C)n2nc(C=Cc3nc(N4CCCC4=O)cn3CC(F)(F)F)nc12
InChIInChI=1S/C18H18F3N7O/c1-11-8-22-12(2)28-17(11)23-13(25-28)5-6-14-24-15(27-7-3-4-16(27)29)9-26(14)10-18(19,20)21/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKeyITXFTBOFSGBCIA-UHFFFAOYSA-N
XLogP2.80
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethenyl]-1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethenyl]-1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethenyl]-1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolidin-2-one (CID 123939996) is 1-[2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethenyl]-1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethenyl]-1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethenyl]-1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolidin-2-one is Cc1cnc(C)n2nc(C=Cc3nc(N4CCCC4=O)cn3CC(F)(F)F)nc12.
What is the InChIKey of 1-[2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethenyl]-1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolidin-2-one?
The InChIKey is ITXFTBOFSGBCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7O/c1-11-8-22-12(2)28-17(11)23-13(25-28)5-6-14-24-15(27-7-3-4-16(27)29)9-26(14)10-18(19,20)21/h5-6,8-9H,3-4,7,10H2,1-2H3.
What are the key properties of 1-[2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethenyl]-1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolidin-2-one?
1-[2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethenyl]-1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolidin-2-one has a molecular weight of 405.38 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethenyl]-1-(2,2,2-trifluoroethyl)imidazol-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 123939996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).