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

C49H52F2N14O4 — CID 162725565

IUPAC6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,5-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[9-[(6-methoxy-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
SMILESCOc1ccc(CN2C3COCC2CN(c2ccc(-c4nc(-c5cnn(C6CCC(N7CCN(c8cc(F)c(NC9CCC(=O)NC9=O)cc8F)CC7)CC6)c5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C49H52F2N14O4/c1-68-46-11-2-30(19-54-46)23-63-36-25-62(26-37(63)29-69-28-36)44-9-3-31(20-53-44)47-48-32(18-52)21-56-65(48)27-42(58-47)33-22-55-64(24-33)35-6-4-34(5-7-35)60-12-14-61(15-13-60)43-17-38(50)41(16-39(43)51)57-40-8-10-45(66)59-49(40)67/h2-3,9,11,16-17,19-22,24,27,34-37,40,57H,4-8,10,12-15,23,25-26,28-29H2,1H3,(H,59,66,67)
InChIKeyRPOSFSSAOSHRAT-UHFFFAOYSA-N
MW939.04 g/mol
LogP4.82
Rot. Bonds11

About 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,5-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[9-[(6-methoxy-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]-2,5-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[9-[(6-methoxy-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 162725565) has the molecular formula C49H52F2N14O4 and a molecular weight of 939.04 g/mol. Its IUPAC name is 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,5-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[9-[(6-methoxy-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]-2,5-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[9-[(6-methoxy-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
PubChem CID162725565
Molecular FormulaC49H52F2N14O4
Molecular Weight939.04 g/mol
Exact Mass938.43
IUPAC Name6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,5-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[9-[(6-methoxy-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
SMILESCOc1ccc(CN2C3COCC2CN(c2ccc(-c4nc(-c5cnn(C6CCC(N7CCN(c8cc(F)c(NC9CCC(=O)NC9=O)cc8F)CC7)CC6)c5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C49H52F2N14O4/c1-68-46-11-2-30(19-54-46)23-63-36-25-62(26-37(63)29-69-28-36)44-9-3-31(20-53-44)47-48-32(18-52)21-56-65(48)27-42(58-47)33-22-55-64(24-33)35-6-4-34(5-7-35)60-12-14-61(15-13-60)43-17-38(50)41(16-39(43)51)57-40-8-10-45(66)59-49(40)67/h2-3,9,11,16-17,19-22,24,27,34-37,40,57H,4-8,10,12-15,23,25-26,28-29H2,1H3,(H,59,66,67)
InChIKeyRPOSFSSAOSHRAT-UHFFFAOYSA-N
XLogP4.82
TPSA187.20 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.04
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,5-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[9-[(6-methoxy-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]-2,5-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[9-[(6-methoxy-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]-2,5-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[9-[(6-methoxy-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 162725565) is 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,5-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[9-[(6-methoxy-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]-2,5-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[9-[(6-methoxy-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]-2,5-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[9-[(6-methoxy-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is COc1ccc(CN2C3COCC2CN(c2ccc(-c4nc(-c5cnn(C6CCC(N7CCN(c8cc(F)c(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]-2,5-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[9-[(6-methoxy-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 RPOSFSSAOSHRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52F2N14O4/c1-68-46-11-2-30(19-54-46)23-63-36-25-62(26-37(63)29-69-28-36)44-9-3-31(20-53-44)47-48-32(18-52)21-56-65(48)27-42(58-47)33-22-55-64(24-33)35-6-4-34(5-7-35)60-12-14-61(15-13-60)43-17-38(50)41(16-39(43)51)57-40-8-10-45(66)59-49(40)67/h2-3,9,11,16-17,19-22,24,27,34-37,40,57H,4-8,10,12-15,23,25-26,28-29H2,1H3,(H,59,66,67).
What are the key properties of 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,5-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[9-[(6-methoxy-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]-2,5-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[9-[(6-methoxy-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 939.04 g/mol, XLogP of 4.82, 11 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]-2,5-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[9-[(6-methoxy-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 162725565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).