3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

C₅₄H₅₂F₂N₁₄O₄ — CID 157075735

About 3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 157075735) has the molecular formula C₅₄H₅₂F₂N₁₄O₄ and a molecular weight of 999.10 g/mol. Its IUPAC name is 3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
• PubChem CID: 157075735
• Molecular Formula: C₅₄H₅₂F₂N₁₄O₄
• Molecular Weight: 999.10 g/mol
• Exact Mass: 998.43
• IUPAC Name: 3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
• SMILES: N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCCC(C(=O)N4CCCC4)C3)n2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC[C@H](C(=O)N4CCCC4)C3)n2)c2c(n1)CNC2=O
• InChI: InChI=1S/2C27H26FN7O2/c2*28-19-7-3-5-17(14-29)24(19)20-13-22(25-21(31-20)15-30-26(25)36)35-12-8-23(32-35)34-11-4-6-18(16-34)27(37)33-9-1-2-10-33/h2*3,5,7-8,12-13,18H,1-2,4,6,9-11,15-16H2,(H,30,36)/t18-;/m0./s1
• InChIKey: ACYMBDJRCUSZLS-FERBBOLQSA-N
• XLogP: 6.05
• TPSA: 214.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.10
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 157075735) is 3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

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

The canonical SMILES for 3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCCC(C(=O)N4CCCC4)C3)n2)c2c(n1)CNC2=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC[C@H](C(=O)N4CCCC4)C3)n2)c2c(n1)CNC2=O.

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

The InChIKey is ACYMBDJRCUSZLS-FERBBOLQSA-N. The full InChI is InChI=1S/2C27H26FN7O2/c2*28-19-7-3-5-17(14-29)24(19)20-13-22(25-21(31-20)15-30-26(25)36)35-12-8-23(32-35)34-11-4-6-18(16-34)27(37)33-9-1-2-10-33/h2*3,5,7-8,12-13,18H,1-2,4,6,9-11,15-16H2,(H,30,36)/t18-;/m0./s1.

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

3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 999.10 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-[5-oxo-4-[3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 157075735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157075735 — identifiers, structure, computed properties (public domain)

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