(2R)-2-[[5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[5,4-b]pyridin-1-yl]-4-pyridinyl]amino]propanenitrile

C45H51FN12O3 — CID 171406632

About (2R)-2-[[5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[5,4-b]pyridin-1-yl]-4-pyridinyl]amino]propanenitrile

(2R)-2-[[5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[5,4-b]pyridin-1-yl]-4-pyridinyl]amino]propanenitrile (PubChem CID 171406632) has the molecular formula C45H51FN12O3 and a molecular weight of 826.98 g/mol. Its IUPAC name is (2R)-2-[[5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[5,4-b]pyridin-1-yl]-4-pyridinyl]amino]propanenitrile.

Molecular Properties

• Compound Name: (2R)-2-[[5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[5,4-b]pyridin-1-yl]-4-pyridinyl]amino]propanenitrile
• PubChem CID: 171406632
• Molecular Formula: C45H51FN12O3
• Molecular Weight: 826.98 g/mol
• Exact Mass: 826.42
• IUPAC Name: (2R)-2-[[5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[5,4-b]pyridin-1-yl]-4-pyridinyl]amino]propanenitrile
• SMILES: C[C@H](C#N)Nc1cc(-n2ncc3ccc(N4C[C@H]5C[C@@H]4CO5)nc32)ncc1-n1cc(C2CCC(CCN3CCC(c4ccc([C@@]5(F)CCC(=O)NC5=O)cc4)CC3)CC2)nn1
• InChI: InChI=1S/C45H51FN12O3/c1-28(22-47)50-37-21-41(58-43-33(23-49-58)8-11-40(51-43)56-25-36-20-35(56)27-61-36)48-24-39(37)57-26-38(53-54-57)32-4-2-29(3-5-32)13-17-55-18-14-31(15-19-55)30-6-9-34(10-7-30)45(46)16-12-42(59)52-44(45)60/h6-11,21,23-24,26,28-29,31-32,35-36H,2-5,12-20,25,27H2,1H3,(H,48,50)(H,52,59,60)/t28-,29?,32?,35-,36-,45+/m1/s1
• InChIKey: QMRJJFSVPLGFGV-OHUJIQTQSA-N
• XLogP: 5.84
• TPSA: 172.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.98
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[5,4-b]pyridin-1-yl]-4-pyridinyl]amino]propanenitrile?

The IUPAC name of (2R)-2-[[5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[5,4-b]pyridin-1-yl]-4-pyridinyl]amino]propanenitrile (CID 171406632) is (2R)-2-[[5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[5,4-b]pyridin-1-yl]-4-pyridinyl]amino]propanenitrile.

What is the SMILES notation for (2R)-2-[[5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[5,4-b]pyridin-1-yl]-4-pyridinyl]amino]propanenitrile?

The canonical SMILES for (2R)-2-[[5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[5,4-b]pyridin-1-yl]-4-pyridinyl]amino]propanenitrile is C[C@H](C#N)Nc1cc(-n2ncc3ccc(N4C[C@H]5C[C@@H]4CO5)nc32)ncc1-n1cc(C2CCC(CCN3CCC(c4ccc([C@@]5(F)CCC(=O)NC5=O)cc4)CC3)CC2)nn1.

What is the InChIKey of (2R)-2-[[5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[5,4-b]pyridin-1-yl]-4-pyridinyl]amino]propanenitrile?

The InChIKey is QMRJJFSVPLGFGV-OHUJIQTQSA-N. The full InChI is InChI=1S/C45H51FN12O3/c1-28(22-47)50-37-21-41(58-43-33(23-49-58)8-11-40(51-43)56-25-36-20-35(56)27-61-36)48-24-39(37)57-26-38(53-54-57)32-4-2-29(3-5-32)13-17-55-18-14-31(15-19-55)30-6-9-34(10-7-30)45(46)16-12-42(59)52-44(45)60/h6-11,21,23-24,26,28-29,31-32,35-36H,2-5,12-20,25,27H2,1H3,(H,48,50)(H,52,59,60)/t28-,29?,32?,35-,36-,45+/m1/s1.

What are the key properties of (2R)-2-[[5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[5,4-b]pyridin-1-yl]-4-pyridinyl]amino]propanenitrile?

(2R)-2-[[5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[5,4-b]pyridin-1-yl]-4-pyridinyl]amino]propanenitrile has a molecular weight of 826.98 g/mol, XLogP of 5.84, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[5,4-b]pyridin-1-yl]-4-pyridinyl]amino]propanenitrile is sourced from PubChem (CID 171406632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).