6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[9-[(6-ethoxy-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile

C50H54F2N14O4 — CID 162725517

IUPAC6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[9-[(6-ethoxy-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
SMILESCCOc1ccc(CN2C3COCC2CN(c2ccc(-c4nc(-c5cnn(C6CCC(N7CCN(c8c(F)cc(NC9CCC(=O)NC9=O)cc8F)CC7)CC6)c5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C50H54F2N14O4/c1-2-70-46-12-3-31(20-55-46)24-64-38-26-63(27-39(64)30-69-29-38)44-10-4-32(21-54-44)47-48-33(19-53)22-57-66(48)28-43(59-47)34-23-56-65(25-34)37-7-5-36(6-8-37)61-13-15-62(16-14-61)49-40(51)17-35(18-41(49)52)58-42-9-11-45(67)60-50(42)68/h3-4,10,12,17-18,20-23,25,28,36-39,42,58H,2,5-9,11,13-16,24,26-27,29-30H2,1H3,(H,60,67,68)
InChIKeyQILWYYSQWMBLQV-UHFFFAOYSA-N
MW953.07 g/mol
LogP5.21
Rot. Bonds12

About 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[9-[(6-ethoxy-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-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-[9-[(6-ethoxy-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 162725517) has the molecular formula C50H54F2N14O4 and a molecular weight of 953.07 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-[9-[(6-ethoxy-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[9-[(6-ethoxy-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
PubChem CID162725517
Molecular FormulaC50H54F2N14O4
Molecular Weight953.07 g/mol
Exact Mass952.44
IUPAC Name6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[9-[(6-ethoxy-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
SMILESCCOc1ccc(CN2C3COCC2CN(c2ccc(-c4nc(-c5cnn(C6CCC(N7CCN(c8c(F)cc(NC9CCC(=O)NC9=O)cc8F)CC7)CC6)c5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C50H54F2N14O4/c1-2-70-46-12-3-31(20-55-46)24-64-38-26-63(27-39(64)30-69-29-38)44-10-4-32(21-54-44)47-48-33(19-53)22-57-66(48)28-43(59-47)34-23-56-65(25-34)37-7-5-36(6-8-37)61-13-15-62(16-14-61)49-40(51)17-35(18-41(49)52)58-42-9-11-45(67)60-50(42)68/h3-4,10,12,17-18,20-23,25,28,36-39,42,58H,2,5-9,11,13-16,24,26-27,29-30H2,1H3,(H,60,67,68)
InChIKeyQILWYYSQWMBLQV-UHFFFAOYSA-N
XLogP5.21
TPSA187.20 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.07
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[9-[(6-ethoxy-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile with MolForge

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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-[9-[(6-ethoxy-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-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-[9-[(6-ethoxy-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 162725517) is 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[9-[(6-ethoxy-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-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-[9-[(6-ethoxy-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-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-[9-[(6-ethoxy-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is CCOc1ccc(CN2C3COCC2CN(c2ccc(-c4nc(-c5cnn(C6CCC(N7CCN(c8c(F)cc(NC9CCC(=O)NC9=O)cc8F)CC7)CC6)c5)cn5ncc(C#N)c45)cn2)C3)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-[9-[(6-ethoxy-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?
The InChIKey is QILWYYSQWMBLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54F2N14O4/c1-2-70-46-12-3-31(20-55-46)24-64-38-26-63(27-39(64)30-69-29-38)44-10-4-32(21-54-44)47-48-33(19-53)22-57-66(48)28-43(59-47)34-23-56-65(25-34)37-7-5-36(6-8-37)61-13-15-62(16-14-61)49-40(51)17-35(18-41(49)52)58-42-9-11-45(67)60-50(42)68/h3-4,10,12,17-18,20-23,25,28,36-39,42,58H,2,5-9,11,13-16,24,26-27,29-30H2,1H3,(H,60,67,68).
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-[9-[(6-ethoxy-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-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-[9-[(6-ethoxy-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile has a molecular weight of 953.07 g/mol, XLogP of 5.21, 12 rotatable bonds, 2 hydrogen bond donors, and 17 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-[9-[(6-ethoxy-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is sourced from PubChem (CID 162725517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).