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

C22H19FN6O2 — CID 126642453

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

3-fluoro-2-[4-[3-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 126642453) has the molecular formula C22H19FN6O2 and a molecular weight of 418.43 g/mol. Its IUPAC name is 3-fluoro-2-[4-[3-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-2-[4-[3-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
• PubChem CID: 126642453
• Molecular Formula: C22H19FN6O2
• Molecular Weight: 418.43 g/mol
• Exact Mass: 418.16
• IUPAC Name: 3-fluoro-2-[4-[3-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
• SMILES: C[C@H]1[C@H](O)CCN1c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1
• InChI: InChI=1S/C22H19FN6O2/c1-12-18(30)5-7-28(12)19-6-8-29(27-19)17-9-15(26-16-11-25-22(31)21(16)17)20-13(10-24)3-2-4-14(20)23/h2-4,6,8-9,12,18,30H,5,7,11H2,1H3,(H,25,31)/t12-,18+/m0/s1
• InChIKey: KOAWGIGASSLEKT-KPZWWZAWSA-N
• XLogP: 2.15
• TPSA: 107.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.43
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-[3-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-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-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 126642453) is 3-fluoro-2-[4-[3-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-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-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-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-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is C[C@H]1[C@H](O)CCN1c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1.

What is the InChIKey of 3-fluoro-2-[4-[3-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

The InChIKey is KOAWGIGASSLEKT-KPZWWZAWSA-N. The full InChI is InChI=1S/C22H19FN6O2/c1-12-18(30)5-7-28(12)19-6-8-29(27-19)17-9-15(26-16-11-25-22(31)21(16)17)20-13(10-24)3-2-4-14(20)23/h2-4,6,8-9,12,18,30H,5,7,11H2,1H3,(H,25,31)/t12-,18+/m0/s1.

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

3-fluoro-2-[4-[3-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 418.43 g/mol, XLogP of 2.15, 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-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 126642453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).