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

C44H40F2N10O4 — CID 158601861

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

3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane (PubChem CID 158601861) has the molecular formula C44H40F2N10O4 and a molecular weight of 810.87 g/mol. Its IUPAC name is 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane.

Molecular Properties

• Compound Name: 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane
• PubChem CID: 158601861
• Molecular Formula: C44H40F2N10O4
• Molecular Weight: 810.87 g/mol
• Exact Mass: 810.32
• IUPAC Name: 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane
• SMILES: C.C.N#Cc1cccc(F)c1-c1cc(-n2ccc(C3CCCO3)n2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc([C@H]3CCCO3)n2)c2c(n1)CNC2=O
• InChI: InChI=1S/2C21H16FN5O2.2CH4/c2*22-13-4-1-3-12(10-23)19(13)15-9-17(20-16(25-15)11-24-21(20)28)27-7-6-14(26-27)18-5-2-8-29-18;;/h2*1,3-4,6-7,9,18H,2,5,8,11H2,(H,24,28);2*1H4/t18-;;;/m1.../s1
• InChIKey: HVSQVHWPZVPZEP-YTNSDAIYSA-N
• XLogP: 7.35
• TPSA: 185.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.87
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane (CID 158601861) is 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane.

What is the SMILES notation for 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane?

The canonical SMILES for 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane is C.C.N#Cc1cccc(F)c1-c1cc(-n2ccc(C3CCCO3)n2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc([C@H]3CCCO3)n2)c2c(n1)CNC2=O.

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

The InChIKey is HVSQVHWPZVPZEP-YTNSDAIYSA-N. The full InChI is InChI=1S/2C21H16FN5O2.2CH4/c2*22-13-4-1-3-12(10-23)19(13)15-9-17(20-16(25-15)11-24-21(20)28)27-7-6-14(26-27)18-5-2-8-29-18;;/h2*1,3-4,6-7,9,18H,2,5,8,11H2,(H,24,28);2*1H4/t18-;;;/m1.../s1.

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

3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane has a molecular weight of 810.87 g/mol, XLogP of 7.35, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(2R)-oxolan-2-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane is sourced from PubChem (CID 158601861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).