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

C41H44FN13O2 — CID 171406736

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

6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile (PubChem CID 171406736) has the molecular formula C41H44FN13O2 and a molecular weight of 769.89 g/mol. Its IUPAC name is 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile
• PubChem CID: 171406736
• Molecular Formula: C41H44FN13O2
• Molecular Weight: 769.89 g/mol
• Exact Mass: 769.37
• IUPAC Name: 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile
• SMILES: C[C@H](C#N)Nc1cc(-n2ncc3cc(C#N)c(N)nc32)ncc1-n1cc(C2CCC(CCN3CCC(c4ccc([C@@]5(F)CCC(=O)NC5=O)cc4)CC3)CC2)nn1
• InChI: InChI=1S/C41H44FN13O2/c1-25(20-43)48-33-19-36(55-39-31(22-47-55)18-30(21-44)38(45)50-39)46-23-35(33)54-24-34(51-52-54)29-4-2-26(3-5-29)11-15-53-16-12-28(13-17-53)27-6-8-32(9-7-27)41(42)14-10-37(56)49-40(41)57/h6-9,18-19,22-26,28-29H,2-5,10-17H2,1H3,(H2,45,50)(H,46,48)(H,49,56,57)/t25-,26?,29?,41+/m1/s1
• InChIKey: BGFLPSVRUZQWBK-CVBPVXILSA-N
• XLogP: 5.32
• TPSA: 209.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.89
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
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 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile?

The IUPAC name of 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile (CID 171406736) is 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile.

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

The canonical SMILES for 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile is C[C@H](C#N)Nc1cc(-n2ncc3cc(C#N)c(N)nc32)ncc1-n1cc(C2CCC(CCN3CCC(c4ccc([C@@]5(F)CCC(=O)NC5=O)cc4)CC3)CC2)nn1.

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

The InChIKey is BGFLPSVRUZQWBK-CVBPVXILSA-N. The full InChI is InChI=1S/C41H44FN13O2/c1-25(20-43)48-33-19-36(55-39-31(22-47-55)18-30(21-44)38(45)50-39)46-23-35(33)54-24-34(51-52-54)29-4-2-26(3-5-29)11-15-53-16-12-28(13-17-53)27-6-8-32(9-7-27)41(42)14-10-37(56)49-40(41)57/h6-9,18-19,22-26,28-29H,2-5,10-17H2,1H3,(H2,45,50)(H,46,48)(H,49,56,57)/t25-,26?,29?,41+/m1/s1.

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

6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile has a molecular weight of 769.89 g/mol, XLogP of 5.32, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-[(3S)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171406736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).