5-[5-amino-6-[3-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one

C28H30F2N6O2 — CID 54673902

IUPAC5-[5-amino-6-[3-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one
SMILESCCC(CC)n1cc(-c2cnc(N)c(-c3cc(-c4ccc(CNC5CC(F)(F)C5)cc4)no3)n2)ccc1=O
InChIInChI=1S/C28H30F2N6O2/c1-3-21(4-2)36-16-19(9-10-25(36)37)23-15-33-27(31)26(34-23)24-11-22(35-38-24)18-7-5-17(6-8-18)14-32-20-12-28(29,30)13-20/h5-11,15-16,20-21,32H,3-4,12-14H2,1-2H3,(H2,31,33)
InChIKeyLAFPLDCXLWMGTM-UHFFFAOYSA-N
MW520.58 g/mol
LogP5.46
Rot. Bonds9

About 5-[5-amino-6-[3-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one

5-[5-amino-6-[3-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one (PubChem CID 54673902) has the molecular formula C28H30F2N6O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is 5-[5-amino-6-[3-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one.

Molecular Properties

Compound Name5-[5-amino-6-[3-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one
PubChem CID54673902
Molecular FormulaC28H30F2N6O2
Molecular Weight520.58 g/mol
Exact Mass520.24
IUPAC Name5-[5-amino-6-[3-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one
SMILESCCC(CC)n1cc(-c2cnc(N)c(-c3cc(-c4ccc(CNC5CC(F)(F)C5)cc4)no3)n2)ccc1=O
InChIInChI=1S/C28H30F2N6O2/c1-3-21(4-2)36-16-19(9-10-25(36)37)23-15-33-27(31)26(34-23)24-11-22(35-38-24)18-7-5-17(6-8-18)14-32-20-12-28(29,30)13-20/h5-11,15-16,20-21,32H,3-4,12-14H2,1-2H3,(H2,31,33)
InChIKeyLAFPLDCXLWMGTM-UHFFFAOYSA-N
XLogP5.46
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[5-amino-6-[3-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-6-[3-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one?
The IUPAC name of 5-[5-amino-6-[3-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one (CID 54673902) is 5-[5-amino-6-[3-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one.
What is the SMILES notation for 5-[5-amino-6-[3-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one?
The canonical SMILES for 5-[5-amino-6-[3-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one is CCC(CC)n1cc(-c2cnc(N)c(-c3cc(-c4ccc(CNC5CC(F)(F)C5)cc4)no3)n2)ccc1=O.
What is the InChIKey of 5-[5-amino-6-[3-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one?
The InChIKey is LAFPLDCXLWMGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O2/c1-3-21(4-2)36-16-19(9-10-25(36)37)23-15-33-27(31)26(34-23)24-11-22(35-38-24)18-7-5-17(6-8-18)14-32-20-12-28(29,30)13-20/h5-11,15-16,20-21,32H,3-4,12-14H2,1-2H3,(H2,31,33).
What are the key properties of 5-[5-amino-6-[3-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one?
5-[5-amino-6-[3-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one has a molecular weight of 520.58 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-6-[3-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one is sourced from PubChem (CID 54673902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).