1-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-4-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile

C40H43N13O2 — CID 171406819

About 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-4-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile

1-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-4-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 171406819) has the molecular formula C40H43N13O2 and a molecular weight of 737.87 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-4-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-4-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
• PubChem CID: 171406819
• Molecular Formula: C40H43N13O2
• Molecular Weight: 737.87 g/mol
• Exact Mass: 737.37
• IUPAC Name: 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-4-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
• SMILES: C[C@H](C#N)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-c1cn(C2CCC(CCN3CCN(c4ccc(C5CCC(=O)NC5=O)cc4)CC3)CC2)nn1
• InChI: InChI=1S/C40H43N13O2/c1-26(20-41)46-35-19-37(53-39-30(23-45-53)18-28(21-42)22-44-39)43-24-34(35)36-25-52(49-48-36)32-6-2-27(3-7-32)12-13-50-14-16-51(17-15-50)31-8-4-29(5-9-31)33-10-11-38(54)47-40(33)55/h4-5,8-9,18-19,22-27,32-33H,2-3,6-7,10-17H2,1H3,(H,43,46)(H,47,54,55)/t26-,27?,32?,33?/m1/s1
• InChIKey: FEXIVIYYCGHDHJ-QTQJDELASA-N
• XLogP: 4.73
• TPSA: 186.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.87
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-4-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

The IUPAC name of 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-4-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 171406819) is 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-4-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.

What is the SMILES notation for 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-4-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

The canonical SMILES for 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-4-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is C[C@H](C#N)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-c1cn(C2CCC(CCN3CCN(c4ccc(C5CCC(=O)NC5=O)cc4)CC3)CC2)nn1.

What is the InChIKey of 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-4-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

The InChIKey is FEXIVIYYCGHDHJ-QTQJDELASA-N. The full InChI is InChI=1S/C40H43N13O2/c1-26(20-41)46-35-19-37(53-39-30(23-45-53)18-28(21-42)22-44-39)43-24-34(35)36-25-52(49-48-36)32-6-2-27(3-7-32)12-13-50-14-16-51(17-15-50)31-8-4-29(5-9-31)33-10-11-38(54)47-40(33)55/h4-5,8-9,18-19,22-27,32-33H,2-3,6-7,10-17H2,1H3,(H,43,46)(H,47,54,55)/t26-,27?,32?,33?/m1/s1.

What are the key properties of 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-4-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

1-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-4-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 737.87 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[1-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-4-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171406819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).