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

C18H13FN6O — CID 145270795

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

3-fluoro-2-[4-[3-(methylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 145270795) has the molecular formula C18H13FN6O and a molecular weight of 348.34 g/mol. Its IUPAC name is 3-fluoro-2-[4-[3-(methylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-2-[4-[3-(methylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
• PubChem CID: 145270795
• Molecular Formula: C18H13FN6O
• Molecular Weight: 348.34 g/mol
• Exact Mass: 348.11
• IUPAC Name: 3-fluoro-2-[4-[3-(methylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
• SMILES: CNc1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1
• InChI: InChI=1S/C18H13FN6O/c1-21-15-5-6-25(24-15)14-7-12(23-13-9-22-18(26)17(13)14)16-10(8-20)3-2-4-11(16)19/h2-7H,9H2,1H3,(H,21,24)(H,22,26)
• InChIKey: YYBORVHJWVBACG-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 95.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.34
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-2-[4-[3-(methylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 145270795) is 3-fluoro-2-[4-[3-(methylamino)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-(methylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

The canonical SMILES for 3-fluoro-2-[4-[3-(methylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is CNc1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1.

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

The InChIKey is YYBORVHJWVBACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN6O/c1-21-15-5-6-25(24-15)14-7-12(23-13-9-22-18(26)17(13)14)16-10(8-20)3-2-4-11(16)19/h2-7H,9H2,1H3,(H,21,24)(H,22,26).

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

3-fluoro-2-[4-[3-(methylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 348.34 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-[4-[3-(methylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 145270795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).