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

C52H48F2N14O6 — CID 157308939

IUPAC3-fluoro-2-[4-[3-[3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R)-3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC(O)(C(=O)N4CCCC4)C3)n2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CC[C@](O)(C(=O)N4CCCC4)C3)n2)c2c(n1)CNC2=O
InChIInChI=1S/2C26H24FN7O3/c2*27-17-5-3-4-16(13-28)22(17)18-12-20(23-19(30-18)14-29-24(23)35)34-10-6-21(31-34)33-11-7-26(37,15-33)25(36)32-8-1-2-9-32/h2*3-6,10,12,37H,1-2,7-9,11,14-15H2,(H,29,35)/t26-;/m1./s1
InChIKeyBCUVISDIPYNSEI-UFTMZEDQSA-N
MW1003.04 g/mol
LogP3.50
Rot. Bonds8

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

3-fluoro-2-[4-[3-[3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R)-3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 157308939) has the molecular formula C52H48F2N14O6 and a molecular weight of 1003.04 g/mol. Its IUPAC name is 3-fluoro-2-[4-[3-[3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R)-3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[4-[3-[3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R)-3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID157308939
Molecular FormulaC52H48F2N14O6
Molecular Weight1003.04 g/mol
Exact Mass1002.38
IUPAC Name3-fluoro-2-[4-[3-[3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R)-3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC(O)(C(=O)N4CCCC4)C3)n2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CC[C@](O)(C(=O)N4CCCC4)C3)n2)c2c(n1)CNC2=O
InChIInChI=1S/2C26H24FN7O3/c2*27-17-5-3-4-16(13-28)22(17)18-12-20(23-19(30-18)14-29-24(23)35)34-10-6-21(31-34)33-11-7-26(37,15-33)25(36)32-8-1-2-9-32/h2*3-6,10,12,37H,1-2,7-9,11,14-15H2,(H,29,35)/t26-;/m1./s1
InChIKeyBCUVISDIPYNSEI-UFTMZEDQSA-N
XLogP3.50
TPSA254.76 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.04
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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

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Related Compounds

3-fluoro-2-[4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R,4R)-3-hydroxy-4-methoxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 157055136
3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642428
3-fluoro-2-[4-[3-[(3S,4R)-3-hydroxy-4-methoxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-methoxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane
CID 159367576
2-[4-[3-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
CID 126642475
ethane;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 145270881
3-fluoro-2-[4-[3-(methylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 145270795
3-fluoro-2-[4-[3-[(3S,4S)-4-hydroxy-3-methoxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642407
3-fluoro-2-[4-[3-[(3S,4R)-4-hydroxy-3-methoxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126655258
3-fluoro-2-[4-[3-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642391
3-fluoro-2-[4-[3-[(3S)-3-[2-[hydroxy(methyl)amino]ethyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 145270772
3-fluoro-2-[4-[3-[(2S)-5-hydroxy-2-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 169323266
3-fluoro-2-[4-[3-[(3S,4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642500

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-[3-[3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R)-3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-[4-[3-[3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R)-3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 157308939) is 3-fluoro-2-[4-[3-[3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R)-3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[4-[3-[3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R)-3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[4-[3-[3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R)-3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC(O)(C(=O)N4CCCC4)C3)n2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CC[C@](O)(C(=O)N4CCCC4)C3)n2)c2c(n1)CNC2=O.
What is the InChIKey of 3-fluoro-2-[4-[3-[3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R)-3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is BCUVISDIPYNSEI-UFTMZEDQSA-N. The full InChI is InChI=1S/2C26H24FN7O3/c2*27-17-5-3-4-16(13-28)22(17)18-12-20(23-19(30-18)14-29-24(23)35)34-10-6-21(31-34)33-11-7-26(37,15-33)25(36)32-8-1-2-9-32/h2*3-6,10,12,37H,1-2,7-9,11,14-15H2,(H,29,35)/t26-;/m1./s1.
What are the key properties of 3-fluoro-2-[4-[3-[3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R)-3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
3-fluoro-2-[4-[3-[3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R)-3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 1003.04 g/mol, XLogP of 3.50, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-[3-[3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R)-3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 157308939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).