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

C49H50F2N12O6 — CID 159367576

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

3-fluoro-2-[4-[3-[(3S,4R)-3-hydroxy-4-methoxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-methoxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane (PubChem CID 159367576) has the molecular formula C49H50F2N12O6 and a molecular weight of 941.01 g/mol. Its IUPAC name is 3-fluoro-2-[4-[3-[(3S,4R)-3-hydroxy-4-methoxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-methoxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane.

Molecular Properties

• Compound Name: 3-fluoro-2-[4-[3-[(3S,4R)-3-hydroxy-4-methoxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-methoxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane
• PubChem CID: 159367576
• Molecular Formula: C49H50F2N12O6
• Molecular Weight: 941.01 g/mol
• Exact Mass: 940.39
• IUPAC Name: 3-fluoro-2-[4-[3-[(3S,4R)-3-hydroxy-4-methoxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-methoxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane
• SMILES: C.CO[C@@H]1CCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C[C@]1(C)O.CO[C@H]1CCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C[C@@]1(C)O
• InChI: InChI=1S/2C24H23FN6O3.CH4/c2*1-24(33)13-30(8-6-19(24)34-2)20-7-9-31(29-20)18-10-16(28-17-12-27-23(32)22(17)18)21-14(11-26)4-3-5-15(21)25;/h2*3-5,7,9-10,19,33H,6,8,12-13H2,1-2H3,(H,27,32);1H4/t2*19-,24+;/m10./s1
• InChIKey: LJICLRNVUQNLEI-MVHWYWNDSA-N
• XLogP: 4.97
• TPSA: 232.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.01
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-2-[4-[3-[(3S,4R)-3-hydroxy-4-methoxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-methoxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane (CID 159367576) is 3-fluoro-2-[4-[3-[(3S,4R)-3-hydroxy-4-methoxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-methoxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane.

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

The canonical SMILES for 3-fluoro-2-[4-[3-[(3S,4R)-3-hydroxy-4-methoxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-methoxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane is C.CO[C@@H]1CCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C[C@]1(C)O.CO[C@H]1CCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C[C@@]1(C)O.

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

The InChIKey is LJICLRNVUQNLEI-MVHWYWNDSA-N. The full InChI is InChI=1S/2C24H23FN6O3.CH4/c2*1-24(33)13-30(8-6-19(24)34-2)20-7-9-31(29-20)18-10-16(28-17-12-27-23(32)22(17)18)21-14(11-26)4-3-5-15(21)25;/h2*3-5,7,9-10,19,33H,6,8,12-13H2,1-2H3,(H,27,32);1H4/t2*19-,24+;/m10./s1.

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

3-fluoro-2-[4-[3-[(3S,4R)-3-hydroxy-4-methoxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-methoxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane has a molecular weight of 941.01 g/mol, XLogP of 4.97, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-[4-[3-[(3S,4R)-3-hydroxy-4-methoxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-methoxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane is sourced from PubChem (CID 159367576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).