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

C22H18FN7O2 — CID 126642339

IUPAC3-fluoro-2-[5-oxo-4-[3-(5-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCNC(=O)CC3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C22H18FN7O2/c23-14-3-1-2-13(11-24)20(14)15-10-17(21-16(27-15)12-26-22(21)32)30-8-4-18(28-30)29-7-5-19(31)25-6-9-29/h1-4,8,10H,5-7,9,12H2,(H,25,31)(H,26,32)
InChIKeyRVZLDZZOWHTMFD-UHFFFAOYSA-N
MW431.43 g/mol
LogP1.51
Rot. Bonds3

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

3-fluoro-2-[5-oxo-4-[3-(5-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 126642339) has the molecular formula C22H18FN7O2 and a molecular weight of 431.43 g/mol. Its IUPAC name is 3-fluoro-2-[5-oxo-4-[3-(5-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[5-oxo-4-[3-(5-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID126642339
Molecular FormulaC22H18FN7O2
Molecular Weight431.43 g/mol
Exact Mass431.15
IUPAC Name3-fluoro-2-[5-oxo-4-[3-(5-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCNC(=O)CC3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C22H18FN7O2/c23-14-3-1-2-13(11-24)20(14)15-10-17(21-16(27-15)12-26-22(21)32)30-8-4-18(28-30)29-7-5-19(31)25-6-9-29/h1-4,8,10H,5-7,9,12H2,(H,25,31)(H,26,32)
InChIKeyRVZLDZZOWHTMFD-UHFFFAOYSA-N
XLogP1.51
TPSA115.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-2-[5-oxo-4-[3-(5-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-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-[5-oxo-4-[3-(5-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-[5-oxo-4-[3-(5-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 126642339) is 3-fluoro-2-[5-oxo-4-[3-(5-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[5-oxo-4-[3-(5-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[5-oxo-4-[3-(5-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCNC(=O)CC3)n2)c2c(n1)CNC2=O.
What is the InChIKey of 3-fluoro-2-[5-oxo-4-[3-(5-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is RVZLDZZOWHTMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O2/c23-14-3-1-2-13(11-24)20(14)15-10-17(21-16(27-15)12-26-22(21)32)30-8-4-18(28-30)29-7-5-19(31)25-6-9-29/h1-4,8,10H,5-7,9,12H2,(H,25,31)(H,26,32).
What are the key properties of 3-fluoro-2-[5-oxo-4-[3-(5-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
3-fluoro-2-[5-oxo-4-[3-(5-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 431.43 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[5-oxo-4-[3-(5-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 126642339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).