5-[5-amino-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one

C22H20F3N7O2 — CID 54672750

IUPAC5-[5-amino-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one
SMILESCNCc1ccc(-c2nnc(-c3nc(-c4ccc(=O)n(CC(F)(F)F)c4)cnc3N)o2)c(C)c1
InChIInChI=1S/C22H20F3N7O2/c1-12-7-13(8-27-2)3-5-15(12)20-30-31-21(34-20)18-19(26)28-9-16(29-18)14-4-6-17(33)32(10-14)11-22(23,24)25/h3-7,9-10,27H,8,11H2,1-2H3,(H2,26,28)
InChIKeyHNRFHWCSNSZVIE-UHFFFAOYSA-N
MW471.44 g/mol
LogP3.19
Rot. Bonds6

About 5-[5-amino-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one

5-[5-amino-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one (PubChem CID 54672750) has the molecular formula C22H20F3N7O2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 5-[5-amino-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one.

Molecular Properties

Compound Name5-[5-amino-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one
PubChem CID54672750
Molecular FormulaC22H20F3N7O2
Molecular Weight471.44 g/mol
Exact Mass471.16
IUPAC Name5-[5-amino-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one
SMILESCNCc1ccc(-c2nnc(-c3nc(-c4ccc(=O)n(CC(F)(F)F)c4)cnc3N)o2)c(C)c1
InChIInChI=1S/C22H20F3N7O2/c1-12-7-13(8-27-2)3-5-15(12)20-30-31-21(34-20)18-19(26)28-9-16(29-18)14-4-6-17(33)32(10-14)11-22(23,24)25/h3-7,9-10,27H,8,11H2,1-2H3,(H2,26,28)
InChIKeyHNRFHWCSNSZVIE-UHFFFAOYSA-N
XLogP3.19
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[5-amino-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one?
The IUPAC name of 5-[5-amino-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one (CID 54672750) is 5-[5-amino-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one.
What is the SMILES notation for 5-[5-amino-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one?
The canonical SMILES for 5-[5-amino-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one is CNCc1ccc(-c2nnc(-c3nc(-c4ccc(=O)n(CC(F)(F)F)c4)cnc3N)o2)c(C)c1.
What is the InChIKey of 5-[5-amino-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one?
The InChIKey is HNRFHWCSNSZVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O2/c1-12-7-13(8-27-2)3-5-15(12)20-30-31-21(34-20)18-19(26)28-9-16(29-18)14-4-6-17(33)32(10-14)11-22(23,24)25/h3-7,9-10,27H,8,11H2,1-2H3,(H2,26,28).
What are the key properties of 5-[5-amino-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one?
5-[5-amino-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one has a molecular weight of 471.44 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one is sourced from PubChem (CID 54672750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).