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

C21H17FN6O2 — CID 126642350

IUPAC3-fluoro-2-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3CC[C@H](O)C3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C21H17FN6O2/c22-14-3-1-2-12(9-23)19(14)15-8-17(20-16(25-15)10-24-21(20)30)28-7-5-18(26-28)27-6-4-13(29)11-27/h1-3,5,7-8,13,29H,4,6,10-11H2,(H,24,30)/t13-/m0/s1
InChIKeyUWMSURYRGKUORS-ZDUSSCGKSA-N
MW404.41 g/mol
LogP1.76
Rot. Bonds3

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

3-fluoro-2-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 126642350) has the molecular formula C21H17FN6O2 and a molecular weight of 404.41 g/mol. Its IUPAC name is 3-fluoro-2-[4-[3-[(3S)-3-hydroxypyrrolidin-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-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID126642350
Molecular FormulaC21H17FN6O2
Molecular Weight404.41 g/mol
Exact Mass404.14
IUPAC Name3-fluoro-2-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3CC[C@H](O)C3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C21H17FN6O2/c22-14-3-1-2-12(9-23)19(14)15-8-17(20-16(25-15)10-24-21(20)30)28-7-5-18(26-28)27-6-4-13(29)11-27/h1-3,5,7-8,13,29H,4,6,10-11H2,(H,24,30)/t13-/m0/s1
InChIKeyUWMSURYRGKUORS-ZDUSSCGKSA-N
XLogP1.76
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-[3-[(3S)-3-hydroxypyrrolidin-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-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 126642350) is 3-fluoro-2-[4-[3-[(3S)-3-hydroxypyrrolidin-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-[(3S)-3-hydroxypyrrolidin-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-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CC[C@H](O)C3)n2)c2c(n1)CNC2=O.
What is the InChIKey of 3-fluoro-2-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is UWMSURYRGKUORS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17FN6O2/c22-14-3-1-2-12(9-23)19(14)15-8-17(20-16(25-15)10-24-21(20)30)28-7-5-18(26-28)27-6-4-13(29)11-27/h1-3,5,7-8,13,29H,4,6,10-11H2,(H,24,30)/t13-/m0/s1.
What are the key properties of 3-fluoro-2-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
3-fluoro-2-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 404.41 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 126642350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).