2-[4-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile

C22H17FN6O2 — CID 126642479

IUPAC2-[4-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
SMILESCC1(C)COC(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)=N1
InChIInChI=1S/C22H17FN6O2/c1-22(2)11-31-21(27-22)14-6-7-29(28-14)17-8-15(26-16-10-25-20(30)19(16)17)18-12(9-24)4-3-5-13(18)23/h3-8H,10-11H2,1-2H3,(H,25,30)
InChIKeyVDFKLLCICPJOSX-UHFFFAOYSA-N
MW416.42 g/mol
LogP2.74
Rot. Bonds3

About 2-[4-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile

2-[4-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile (PubChem CID 126642479) has the molecular formula C22H17FN6O2 and a molecular weight of 416.42 g/mol. Its IUPAC name is 2-[4-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
PubChem CID126642479
Molecular FormulaC22H17FN6O2
Molecular Weight416.42 g/mol
Exact Mass416.14
IUPAC Name2-[4-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
SMILESCC1(C)COC(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)=N1
InChIInChI=1S/C22H17FN6O2/c1-22(2)11-31-21(27-22)14-6-7-29(28-14)17-8-15(26-16-10-25-20(30)19(16)17)18-12(9-24)4-3-5-13(18)23/h3-8H,10-11H2,1-2H3,(H,25,30)
InChIKeyVDFKLLCICPJOSX-UHFFFAOYSA-N
XLogP2.74
TPSA105.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
The IUPAC name of 2-[4-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile (CID 126642479) is 2-[4-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
The canonical SMILES for 2-[4-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile is CC1(C)COC(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)=N1.
What is the InChIKey of 2-[4-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
The InChIKey is VDFKLLCICPJOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O2/c1-22(2)11-31-21(27-22)14-6-7-29(28-14)17-8-15(26-16-10-25-20(30)19(16)17)18-12(9-24)4-3-5-13(18)23/h3-8H,10-11H2,1-2H3,(H,25,30).
What are the key properties of 2-[4-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
2-[4-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile has a molecular weight of 416.42 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 126642479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).