6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(6-methoxy-3-pyridinyl)amino]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile

C47H50F2N14O3 — CID 162725524

About 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(6-methoxy-3-pyridinyl)amino]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile

6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(6-methoxy-3-pyridinyl)amino]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 162725524) has the molecular formula C47H50F2N14O3 and a molecular weight of 897.01 g/mol. Its IUPAC name is 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(6-methoxy-3-pyridinyl)amino]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(6-methoxy-3-pyridinyl)amino]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
• PubChem CID: 162725524
• Molecular Formula: C47H50F2N14O3
• Molecular Weight: 897.01 g/mol
• Exact Mass: 896.42
• IUPAC Name: 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(6-methoxy-3-pyridinyl)amino]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
• SMILES: COc1ccc(NC2CCN(c3ccc(-c4nc(-c5cnn(C6CCC(N7CCN(c8c(F)cc(NC9CCC(=O)NC9=O)cc8F)CC7)CC6)c5)cn5ncc(C#N)c45)cn3)CC2)cn1
• InChI: InChI=1S/C47H50F2N14O3/c1-66-43-11-3-33(26-52-43)55-32-12-14-60(15-13-32)41-9-2-29(23-51-41)44-45-30(22-50)24-54-63(45)28-40(57-44)31-25-53-62(27-31)36-6-4-35(5-7-36)59-16-18-61(19-17-59)46-37(48)20-34(21-38(46)49)56-39-8-10-42(64)58-47(39)65/h2-3,9,11,20-21,23-28,32,35-36,39,55-56H,4-8,10,12-19H2,1H3,(H,58,64,65)
• InChIKey: XLZHUMREOKANGU-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 186.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.01
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(6-methoxy-3-pyridinyl)amino]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The IUPAC name of 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(6-methoxy-3-pyridinyl)amino]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 162725524) is 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(6-methoxy-3-pyridinyl)amino]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile.

What is the SMILES notation for 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(6-methoxy-3-pyridinyl)amino]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The canonical SMILES for 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(6-methoxy-3-pyridinyl)amino]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is COc1ccc(NC2CCN(c3ccc(-c4nc(-c5cnn(C6CCC(N7CCN(c8c(F)cc(NC9CCC(=O)NC9=O)cc8F)CC7)CC6)c5)cn5ncc(C#N)c45)cn3)CC2)cn1.

What is the InChIKey of 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(6-methoxy-3-pyridinyl)amino]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The InChIKey is XLZHUMREOKANGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50F2N14O3/c1-66-43-11-3-33(26-52-43)55-32-12-14-60(15-13-32)41-9-2-29(23-51-41)44-45-30(22-50)24-54-63(45)28-40(57-44)31-25-53-62(27-31)36-6-4-35(5-7-36)59-16-18-61(19-17-59)46-37(48)20-34(21-38(46)49)56-39-8-10-42(64)58-47(39)65/h2-3,9,11,20-21,23-28,32,35-36,39,55-56H,4-8,10,12-19H2,1H3,(H,58,64,65).

What are the key properties of 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(6-methoxy-3-pyridinyl)amino]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(6-methoxy-3-pyridinyl)amino]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile has a molecular weight of 897.01 g/mol, XLogP of 5.81, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[4-[(6-methoxy-3-pyridinyl)amino]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is sourced from PubChem (CID 162725524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).