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

C42H47N13O2 — CID 171406874

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

1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[(2R,6R)-4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-dimethylpiperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 171406874) has the molecular formula C42H47N13O2 and a molecular weight of 765.93 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[(2R,6R)-4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-dimethylpiperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[(2R,6R)-4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-dimethylpiperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
• PubChem CID: 171406874
• Molecular Formula: C42H47N13O2
• Molecular Weight: 765.93 g/mol
• Exact Mass: 765.40
• IUPAC Name: 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[(2R,6R)-4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-dimethylpiperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
• SMILES: C[C@H](C#N)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-n1cc(C2CCC(CCN3[C@H](C)CN(c4ccc(C5CCC(=O)NC5=O)cc4)C[C@H]3C)CC2)nn1
• InChI: InChI=1S/C42H47N13O2/c1-26(18-43)48-36-17-39(55-41-33(21-47-55)16-30(19-44)20-46-41)45-22-38(36)54-25-37(50-51-54)32-6-4-29(5-7-32)14-15-53-27(2)23-52(24-28(53)3)34-10-8-31(9-11-34)35-12-13-40(56)49-42(35)57/h8-11,16-17,20-22,25-29,32,35H,4-7,12-15,23-24H2,1-3H3,(H,45,48)(H,49,56,57)/t26-,27-,28-,29?,32?,35?/m1/s1
• InChIKey: PHSMKXBCTPPTPW-JQWPQUIRSA-N
• XLogP: 5.38
• TPSA: 186.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.93
LogP ≤ 5	5.38
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-[4-[4-[2-[(2R,6R)-4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-dimethylpiperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

The IUPAC name of 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[(2R,6R)-4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-dimethylpiperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 171406874) is 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[(2R,6R)-4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-dimethylpiperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.

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

The canonical SMILES for 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[(2R,6R)-4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-dimethylpiperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is C[C@H](C#N)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1-n1cc(C2CCC(CCN3[C@H](C)CN(c4ccc(C5CCC(=O)NC5=O)cc4)C[C@H]3C)CC2)nn1.

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

The InChIKey is PHSMKXBCTPPTPW-JQWPQUIRSA-N. The full InChI is InChI=1S/C42H47N13O2/c1-26(18-43)48-36-17-39(55-41-33(21-47-55)16-30(19-44)20-46-41)45-22-38(36)54-25-37(50-51-54)32-6-4-29(5-7-32)14-15-53-27(2)23-52(24-28(53)3)34-10-8-31(9-11-34)35-12-13-40(56)49-42(35)57/h8-11,16-17,20-22,25-29,32,35H,4-7,12-15,23-24H2,1-3H3,(H,45,48)(H,49,56,57)/t26-,27-,28-,29?,32?,35?/m1/s1.

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

1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[(2R,6R)-4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-dimethylpiperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 765.93 g/mol, XLogP of 5.38, 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-[4-[4-[2-[(2R,6R)-4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-dimethylpiperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171406874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).