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

C43H47N13O2 — CID 171406695

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

1-[4-[(1-cyanocyclopropyl)amino]-5-[4-[4-[2-[(3R)-3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 171406695) has the molecular formula C43H47N13O2 and a molecular weight of 777.94 g/mol. Its IUPAC name is 1-[4-[(1-cyanocyclopropyl)amino]-5-[4-[4-[2-[(3R)-3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[(1-cyanocyclopropyl)amino]-5-[4-[4-[2-[(3R)-3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
• PubChem CID: 171406695
• Molecular Formula: C43H47N13O2
• Molecular Weight: 777.94 g/mol
• Exact Mass: 777.40
• IUPAC Name: 1-[4-[(1-cyanocyclopropyl)amino]-5-[4-[4-[2-[(3R)-3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
• SMILES: C[C@@H]1CN(CCC2CCC(c3cn(-c4cnc(-n5ncc6cc(C#N)cnc65)cc4NC4(C#N)CC4)nn3)CC2)CCN1c1ccc([C@@]2(C)CCC(=O)NC2=O)cc1
• InChI: InChI=1S/C43H47N13O2/c1-28-25-53(17-18-54(28)34-9-7-33(8-10-34)42(2)13-11-39(57)49-41(42)58)16-12-29-3-5-31(6-4-29)36-26-55(52-51-36)37-24-46-38(20-35(37)50-43(27-45)14-15-43)56-40-32(23-48-56)19-30(21-44)22-47-40/h7-10,19-20,22-24,26,28-29,31H,3-6,11-18,25H2,1-2H3,(H,46,50)(H,49,57,58)/t28-,29?,31?,42-/m1/s1
• InChIKey: GIVSNZDTKYNDLQ-JXHJDVMDSA-N
• XLogP: 5.30
• TPSA: 186.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.94
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
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 1-[4-[(1-cyanocyclopropyl)amino]-5-[4-[4-[2-[(3R)-3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

The IUPAC name of 1-[4-[(1-cyanocyclopropyl)amino]-5-[4-[4-[2-[(3R)-3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 171406695) is 1-[4-[(1-cyanocyclopropyl)amino]-5-[4-[4-[2-[(3R)-3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.

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

The canonical SMILES for 1-[4-[(1-cyanocyclopropyl)amino]-5-[4-[4-[2-[(3R)-3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is C[C@@H]1CN(CCC2CCC(c3cn(-c4cnc(-n5ncc6cc(C#N)cnc65)cc4NC4(C#N)CC4)nn3)CC2)CCN1c1ccc([C@@]2(C)CCC(=O)NC2=O)cc1.

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

The InChIKey is GIVSNZDTKYNDLQ-JXHJDVMDSA-N. The full InChI is InChI=1S/C43H47N13O2/c1-28-25-53(17-18-54(28)34-9-7-33(8-10-34)42(2)13-11-39(57)49-41(42)58)16-12-29-3-5-31(6-4-29)36-26-55(52-51-36)37-24-46-38(20-35(37)50-43(27-45)14-15-43)56-40-32(23-48-56)19-30(21-44)22-47-40/h7-10,19-20,22-24,26,28-29,31H,3-6,11-18,25H2,1-2H3,(H,46,50)(H,49,57,58)/t28-,29?,31?,42-/m1/s1.

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

1-[4-[(1-cyanocyclopropyl)amino]-5-[4-[4-[2-[(3R)-3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 777.94 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(1-cyanocyclopropyl)amino]-5-[4-[4-[2-[(3R)-3-methyl-4-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171406695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).