3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane

C22H20FN5O2 — CID 159956146

IUPAC3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane
SMILESC.N#Cc1cccc(F)c1-c1cc(-n2ccc(C3CCCO3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C21H16FN5O2.CH4/c22-13-4-1-3-12(10-23)19(13)15-9-17(20-16(25-15)11-24-21(20)28)27-7-6-14(26-27)18-5-2-8-29-18;/h1,3-4,6-7,9,18H,2,5,8,11H2,(H,24,28);1H4
InChIKeyOCSWXYJAGJUYIJ-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.68
Rot. Bonds3

About 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane

3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane (PubChem CID 159956146) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane.

Molecular Properties

Compound Name3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane
PubChem CID159956146
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane
SMILESC.N#Cc1cccc(F)c1-c1cc(-n2ccc(C3CCCO3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C21H16FN5O2.CH4/c22-13-4-1-3-12(10-23)19(13)15-9-17(20-16(25-15)11-24-21(20)28)27-7-6-14(26-27)18-5-2-8-29-18;/h1,3-4,6-7,9,18H,2,5,8,11H2,(H,24,28);1H4
InChIKeyOCSWXYJAGJUYIJ-UHFFFAOYSA-N
XLogP3.68
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(R)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-((4-(methoxymethyl)phenyl) amino)nicotinamide
CID 138704091
N-[(1R)-1-phenylpropyl]-6-[2-(1-pyrazol-1-ylethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
CID 89733926
6-[2-(1-methylpyrazol-3-yl)pyrrolidine-1-carbonyl]-N-[(1R)-1-phenylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
CID 89733928
3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642301
3-Fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642304
3-Fluoro-2-[4-[3-(2-hydroxyethyl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642356
2-[4-[3-[4-(Dimethylamino)cyclohexyl]oxypyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
CID 126642359
3-Fluoro-2-[5-oxo-4-(3-propan-2-ylpyrazol-1-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642374
2-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
CID 126642381
3-Fluoro-2-[4-[3-(4-methyl-5-oxo-1,2-dihydropyrrol-3-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642398
3-Fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642421
3-fluoro-2-[5-oxo-4-[3-[(2S)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642431

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane?
The IUPAC name of 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane (CID 159956146) is 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane.
What is the SMILES notation for 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane?
The canonical SMILES for 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane is C.N#Cc1cccc(F)c1-c1cc(-n2ccc(C3CCCO3)n2)c2c(n1)CNC2=O.
What is the InChIKey of 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane?
The InChIKey is OCSWXYJAGJUYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O2.CH4/c22-13-4-1-3-12(10-23)19(13)15-9-17(20-16(25-15)11-24-21(20)28)27-7-6-14(26-27)18-5-2-8-29-18;/h1,3-4,6-7,9,18H,2,5,8,11H2,(H,24,28);1H4.
What are the key properties of 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane?
3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane has a molecular weight of 405.43 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane is sourced from PubChem (CID 159956146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).