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

C22H18F2N6O2 — CID 126642415

IUPAC3-fluoro-2-[4-[3-[(3R,4S)-4-fluoro-3-hydroxypiperidin-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](F)[C@H](O)C3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C22H18F2N6O2/c23-13-4-6-29(11-18(13)31)19-5-7-30(28-19)17-8-15(27-16-10-26-22(32)21(16)17)20-12(9-25)2-1-3-14(20)24/h1-3,5,7-8,13,18,31H,4,6,10-11H2,(H,26,32)/t13-,18+/m0/s1
InChIKeyGSDVWJCRSRGXIK-SCLBCKFNSA-N
MW436.42 g/mol
LogP2.10
Rot. Bonds3

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

3-fluoro-2-[4-[3-[(3R,4S)-4-fluoro-3-hydroxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 126642415) has the molecular formula C22H18F2N6O2 and a molecular weight of 436.42 g/mol. Its IUPAC name is 3-fluoro-2-[4-[3-[(3R,4S)-4-fluoro-3-hydroxypiperidin-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-[(3R,4S)-4-fluoro-3-hydroxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID126642415
Molecular FormulaC22H18F2N6O2
Molecular Weight436.42 g/mol
Exact Mass436.15
IUPAC Name3-fluoro-2-[4-[3-[(3R,4S)-4-fluoro-3-hydroxypiperidin-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](F)[C@H](O)C3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C22H18F2N6O2/c23-13-4-6-29(11-18(13)31)19-5-7-30(28-19)17-8-15(27-16-10-26-22(32)21(16)17)20-12(9-25)2-1-3-14(20)24/h1-3,5,7-8,13,18,31H,4,6,10-11H2,(H,26,32)/t13-,18+/m0/s1
InChIKeyGSDVWJCRSRGXIK-SCLBCKFNSA-N
XLogP2.10
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 52.10
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-[(3R,4S)-4-fluoro-3-hydroxypiperidin-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-[(3R,4S)-4-fluoro-3-hydroxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 126642415) is 3-fluoro-2-[4-[3-[(3R,4S)-4-fluoro-3-hydroxypiperidin-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-[(3R,4S)-4-fluoro-3-hydroxypiperidin-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-[(3R,4S)-4-fluoro-3-hydroxypiperidin-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](F)[C@H](O)C3)n2)c2c(n1)CNC2=O.
What is the InChIKey of 3-fluoro-2-[4-[3-[(3R,4S)-4-fluoro-3-hydroxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is GSDVWJCRSRGXIK-SCLBCKFNSA-N. The full InChI is InChI=1S/C22H18F2N6O2/c23-13-4-6-29(11-18(13)31)19-5-7-30(28-19)17-8-15(27-16-10-26-22(32)21(16)17)20-12(9-25)2-1-3-14(20)24/h1-3,5,7-8,13,18,31H,4,6,10-11H2,(H,26,32)/t13-,18+/m0/s1.
What are the key properties of 3-fluoro-2-[4-[3-[(3R,4S)-4-fluoro-3-hydroxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
3-fluoro-2-[4-[3-[(3R,4S)-4-fluoro-3-hydroxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 436.42 g/mol, XLogP of 2.10, 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-[(3R,4S)-4-fluoro-3-hydroxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 126642415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).