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

C23H23FN6O2 — CID 145270881

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

ethane;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 145270881) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is ethane;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: ethane;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
• PubChem CID: 145270881
• Molecular Formula: C23H23FN6O2
• Molecular Weight: 434.48 g/mol
• Exact Mass: 434.19
• IUPAC Name: ethane;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
• SMILES: CC.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC(O)C3)n2)c2c(n1)CNC2=O
• InChI: InChI=1S/C21H17FN6O2.C2H6/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;1-2/h1-3,5,7-8,13,29H,4,6,10-11H2,(H,24,30);1-2H3
• InChIKey: TZQMUFZXBAYQBE-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 107.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.48
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

The IUPAC name of ethane;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 145270881) is ethane;3-fluoro-2-[4-[3-(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 ethane;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

The canonical SMILES for ethane;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is CC.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC(O)C3)n2)c2c(n1)CNC2=O.

What is the InChIKey of ethane;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

The InChIKey is TZQMUFZXBAYQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O2.C2H6/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;1-2/h1-3,5,7-8,13,29H,4,6,10-11H2,(H,24,30);1-2H3.

What are the key properties of ethane;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

ethane;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 434.48 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 145270881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).