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

C41H43FN12O2 — CID 171406670

About 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-[(3R)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-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-[4-[4-[(3R)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 171406670) has the molecular formula C41H43FN12O2 and a molecular weight of 754.88 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-[(3R)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-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-[4-[4-[(3R)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
• PubChem CID: 171406670
• Molecular Formula: C41H43FN12O2
• Molecular Weight: 754.88 g/mol
• Exact Mass: 754.36
• IUPAC Name: 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-[(3R)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-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(CCN3CCC(c4ccc([C@]5(F)CCC(=O)NC5=O)cc4)CC3)CC2)nn1
• InChI: InChI=1S/C41H43FN12O2/c1-26(20-43)48-34-19-37(54-39-32(23-47-54)18-28(21-44)22-46-39)45-24-36(34)53-25-35(50-51-53)31-4-2-27(3-5-31)11-15-52-16-12-30(13-17-52)29-6-8-33(9-7-29)41(42)14-10-38(55)49-40(41)56/h6-9,18-19,22-27,30-31H,2-5,10-17H2,1H3,(H,45,48)(H,49,55,56)/t26-,27?,31?,41-/m1/s1
• InChIKey: XCZKUIBLMJMZNW-BQZXMHTASA-N
• XLogP: 5.74
• TPSA: 183.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.88
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[4-[(3R)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-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-[4-[4-[(3R)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 171406670) is 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-[(3R)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-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-[4-[4-[(3R)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-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-[4-[4-[(3R)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-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(CCN3CCC(c4ccc([C@]5(F)CCC(=O)NC5=O)cc4)CC3)CC2)nn1.

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

The InChIKey is XCZKUIBLMJMZNW-BQZXMHTASA-N. The full InChI is InChI=1S/C41H43FN12O2/c1-26(20-43)48-34-19-37(54-39-32(23-47-54)18-28(21-44)22-46-39)45-24-36(34)53-25-35(50-51-53)31-4-2-27(3-5-31)11-15-52-16-12-30(13-17-52)29-6-8-33(9-7-29)41(42)14-10-38(55)49-40(41)56/h6-9,18-19,22-27,30-31H,2-5,10-17H2,1H3,(H,45,48)(H,49,55,56)/t26-,27?,31?,41-/m1/s1.

What are the key properties of 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-[(3R)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-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-[4-[4-[(3R)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 754.88 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-[(3R)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171406670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).