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

C21H16FN5O3 — CID 126655266

IUPAC3-fluoro-2-[4-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrazol-3-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-c2ccn(C3COC[C@@H]3O)n2)c2c(n1)CNC2=O
InChIInChI=1S/C21H16FN5O3/c22-13-3-1-2-11(7-23)19(13)15-6-12(20-16(25-15)8-24-21(20)29)14-4-5-27(26-14)17-9-30-10-18(17)28/h1-6,17-18,28H,8-10H2,(H,24,29)/t17?,18-/m0/s1
InChIKeyXWPANHXEWVPKRS-ZVAWYAOSSA-N
MW405.39 g/mol
LogP1.80
Rot. Bonds3

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

3-fluoro-2-[4-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrazol-3-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 126655266) has the molecular formula C21H16FN5O3 and a molecular weight of 405.39 g/mol. Its IUPAC name is 3-fluoro-2-[4-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrazol-3-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[4-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrazol-3-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID126655266
Molecular FormulaC21H16FN5O3
Molecular Weight405.39 g/mol
Exact Mass405.12
IUPAC Name3-fluoro-2-[4-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrazol-3-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-c2ccn(C3COC[C@@H]3O)n2)c2c(n1)CNC2=O
InChIInChI=1S/C21H16FN5O3/c22-13-3-1-2-11(7-23)19(13)15-6-12(20-16(25-15)8-24-21(20)29)14-4-5-27(26-14)17-9-30-10-18(17)28/h1-6,17-18,28H,8-10H2,(H,24,29)/t17?,18-/m0/s1
InChIKeyXWPANHXEWVPKRS-ZVAWYAOSSA-N
XLogP1.80
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrazol-3-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-[4-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrazol-3-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 126655266) is 3-fluoro-2-[4-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrazol-3-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[4-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrazol-3-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[4-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrazol-3-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is N#Cc1cccc(F)c1-c1cc(-c2ccn(C3COC[C@@H]3O)n2)c2c(n1)CNC2=O.
What is the InChIKey of 3-fluoro-2-[4-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrazol-3-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is XWPANHXEWVPKRS-ZVAWYAOSSA-N. The full InChI is InChI=1S/C21H16FN5O3/c22-13-3-1-2-11(7-23)19(13)15-6-12(20-16(25-15)8-24-21(20)29)14-4-5-27(26-14)17-9-30-10-18(17)28/h1-6,17-18,28H,8-10H2,(H,24,29)/t17?,18-/m0/s1.
What are the key properties of 3-fluoro-2-[4-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrazol-3-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
3-fluoro-2-[4-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrazol-3-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 405.39 g/mol, XLogP of 1.80, 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-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrazol-3-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 126655266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).