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

C22H19FN6O3 — CID 126642370

IUPAC3-fluoro-2-[4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCOCC3CO)n2)c2c(n1)CNC2=O
InChIInChI=1S/C22H19FN6O3/c23-15-3-1-2-13(9-24)20(15)16-8-18(21-17(26-16)10-25-22(21)31)29-5-4-19(27-29)28-6-7-32-12-14(28)11-30/h1-5,8,14,30H,6-7,10-12H2,(H,25,31)
InChIKeyAMLNUGCQEFBXBP-UHFFFAOYSA-N
MW434.43 g/mol
LogP1.39
Rot. Bonds4

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

3-fluoro-2-[4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 126642370) has the molecular formula C22H19FN6O3 and a molecular weight of 434.43 g/mol. Its IUPAC name is 3-fluoro-2-[4-[3-[3-(hydroxymethyl)morpholin-4-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-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID126642370
Molecular FormulaC22H19FN6O3
Molecular Weight434.43 g/mol
Exact Mass434.15
IUPAC Name3-fluoro-2-[4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCOCC3CO)n2)c2c(n1)CNC2=O
InChIInChI=1S/C22H19FN6O3/c23-15-3-1-2-13(9-24)20(15)16-8-18(21-17(26-16)10-25-22(21)31)29-5-4-19(27-29)28-6-7-32-12-14(28)11-30/h1-5,8,14,30H,6-7,10-12H2,(H,25,31)
InChIKeyAMLNUGCQEFBXBP-UHFFFAOYSA-N
XLogP1.39
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-2-[4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-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-[3-[3-(hydroxymethyl)morpholin-4-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-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 126642370) is 3-fluoro-2-[4-[3-[3-(hydroxymethyl)morpholin-4-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-(hydroxymethyl)morpholin-4-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-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCOCC3CO)n2)c2c(n1)CNC2=O.
What is the InChIKey of 3-fluoro-2-[4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is AMLNUGCQEFBXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O3/c23-15-3-1-2-13(9-24)20(15)16-8-18(21-17(26-16)10-25-22(21)31)29-5-4-19(27-29)28-6-7-32-12-14(28)11-30/h1-5,8,14,30H,6-7,10-12H2,(H,25,31).
What are the key properties of 3-fluoro-2-[4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
3-fluoro-2-[4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 434.43 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-[3-[3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 126642370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).