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

C42H32F2N10O4 — CID 158114515

IUPAC3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(C3CCCO3)n2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc([C@H]3CCCO3)n2)c2c(n1)CNC2=O
InChIInChI=1S/2C21H16FN5O2/c2*22-13-4-1-3-12(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/h2*1,3-4,6-7,9,18H,2,5,8,11H2,(H,24,28)/t18-;/m1./s1
InChIKeyFQVJFCIFJXJXNT-GMUIIQOCSA-N
MW778.78 g/mol
LogP6.08
Rot. Bonds6

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

3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 158114515) has the molecular formula C42H32F2N10O4 and a molecular weight of 778.78 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;3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

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;3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID158114515
Molecular FormulaC42H32F2N10O4
Molecular Weight778.78 g/mol
Exact Mass778.26
IUPAC Name3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(C3CCCO3)n2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc([C@H]3CCCO3)n2)c2c(n1)CNC2=O
InChIInChI=1S/2C21H16FN5O2/c2*22-13-4-1-3-12(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/h2*1,3-4,6-7,9,18H,2,5,8,11H2,(H,24,28)/t18-;/m1./s1
InChIKeyFQVJFCIFJXJXNT-GMUIIQOCSA-N
XLogP6.08
TPSA185.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.78
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Related Compounds

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-[5-oxo-4-[3-[(2S)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642431
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
ethyl 6-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylate
CID 118150161
tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 126655380
3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;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 158114514
2-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]acetic acid;3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;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 158189849
3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane
CID 158601861
2-(2,6-difluorophenyl)-4-pyrazol-1-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;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;3-fluoro-2-[4-[3-(4-morpholin-4-ylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 159009894
3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane
CID 159435129
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

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;3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
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;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 158114515) is 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.
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;3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
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;3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is N#Cc1cccc(F)c1-c1cc(-n2ccc(C3CCCO3)n2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc([C@H]3CCCO3)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;3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is FQVJFCIFJXJXNT-GMUIIQOCSA-N. The full InChI is InChI=1S/2C21H16FN5O2/c2*22-13-4-1-3-12(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/h2*1,3-4,6-7,9,18H,2,5,8,11H2,(H,24,28)/t18-;/m1./s1.
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;3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 778.78 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 12 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;3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 158114515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).