(2R)-2-[[5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperazin-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

C44H50FN13O3 — CID 171406898

About (2R)-2-[[5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperazin-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]piperazin-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 171406898) has the molecular formula C44H50FN13O3 and a molecular weight of 827.97 g/mol. Its IUPAC name is (2R)-2-[[5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperazin-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]piperazin-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: 171406898
• Molecular Formula: C44H50FN13O3
• Molecular Weight: 827.97 g/mol
• Exact Mass: 827.41
• IUPAC Name: (2R)-2-[[5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperazin-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(CCN3CCN(c4ccc([C@@]5(F)CCC(=O)NC5=O)cc4)CC3)CC2)nn1
• InChI: InChI=1S/C44H50FN13O3/c1-28(22-46)49-36-21-40(58-42-31(23-48-58)6-11-39(50-42)56-25-35-20-34(56)27-61-35)47-24-38(36)57-26-37(52-53-57)30-4-2-29(3-5-30)13-15-54-16-18-55(19-17-54)33-9-7-32(8-10-33)44(45)14-12-41(59)51-43(44)60/h6-11,21,23-24,26,28-30,34-35H,2-5,12-20,25,27H2,1H3,(H,47,49)(H,51,59,60)/t28-,29?,30?,34-,35-,44+/m1/s1
• InChIKey: PFCLGFBLQCZUKW-LSYUYIDDSA-N
• XLogP: 4.79
• TPSA: 175.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.97
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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]piperazin-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]piperazin-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 171406898) is (2R)-2-[[5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperazin-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]piperazin-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]piperazin-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(CCN3CCN(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]piperazin-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 PFCLGFBLQCZUKW-LSYUYIDDSA-N. The full InChI is InChI=1S/C44H50FN13O3/c1-28(22-46)49-36-21-40(58-42-31(23-48-58)6-11-39(50-42)56-25-35-20-34(56)27-61-35)47-24-38(36)57-26-37(52-53-57)30-4-2-29(3-5-30)13-15-54-16-18-55(19-17-54)33-9-7-32(8-10-33)44(45)14-12-41(59)51-43(44)60/h6-11,21,23-24,26,28-30,34-35H,2-5,12-20,25,27H2,1H3,(H,47,49)(H,51,59,60)/t28-,29?,30?,34-,35-,44+/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]piperazin-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]piperazin-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 827.97 g/mol, XLogP of 4.79, 11 rotatable bonds, 2 hydrogen bond donors, and 15 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]piperazin-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 171406898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).