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

C50H53F2N13O4 — CID 162726076

IUPAC6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[(1S,5R)-9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
SMILESCOc1cc(N2CCN(C3CCC(n4cc(-c5cn6ncc(C#N)c6c(-c6ccc(N7C[C@H]8COC[C@@H](C7)N8Cc7ccc(F)cc7)nc6)n5)cn4)CC3)CC2)c(F)cc1NC1CCC(=O)NC1=O
InChIInChI=1S/C50H53F2N13O4/c1-68-45-19-44(40(52)18-42(45)57-41-11-13-47(66)59-50(41)67)61-16-14-60(15-17-61)36-7-9-37(10-8-36)64-25-34(23-55-64)43-28-65-49(33(20-53)22-56-65)48(58-43)32-4-12-46(54-21-32)62-26-38-29-69-30-39(27-62)63(38)24-31-2-5-35(51)6-3-31/h2-6,12,18-19,21-23,25,28,36-39,41,57H,7-11,13-17,24,26-27,29-30H2,1H3,(H,59,66,67)/t36?,37?,38-,39+,41?
InChIKeyUPGJFUAIHNVLRY-PJFXQMRSSA-N
MW938.06 g/mol
LogP5.43
Rot. Bonds11

About 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[(1S,5R)-9-[(4-fluorophenyl)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-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[(1S,5R)-9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 162726076) has the molecular formula C50H53F2N13O4 and a molecular weight of 938.06 g/mol. Its IUPAC name is 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[(1S,5R)-9-[(4-fluorophenyl)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-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[(1S,5R)-9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
PubChem CID162726076
Molecular FormulaC50H53F2N13O4
Molecular Weight938.06 g/mol
Exact Mass937.43
IUPAC Name6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[(1S,5R)-9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
SMILESCOc1cc(N2CCN(C3CCC(n4cc(-c5cn6ncc(C#N)c6c(-c6ccc(N7C[C@H]8COC[C@@H](C7)N8Cc7ccc(F)cc7)nc6)n5)cn4)CC3)CC2)c(F)cc1NC1CCC(=O)NC1=O
InChIInChI=1S/C50H53F2N13O4/c1-68-45-19-44(40(52)18-42(45)57-41-11-13-47(66)59-50(41)67)61-16-14-60(15-17-61)36-7-9-37(10-8-36)64-25-34(23-55-64)43-28-65-49(33(20-53)22-56-65)48(58-43)32-4-12-46(54-21-32)62-26-38-29-69-30-39(27-62)63(38)24-31-2-5-35(51)6-3-31/h2-6,12,18-19,21-23,25,28,36-39,41,57H,7-11,13-17,24,26-27,29-30H2,1H3,(H,59,66,67)/t36?,37?,38-,39+,41?
InChIKeyUPGJFUAIHNVLRY-PJFXQMRSSA-N
XLogP5.43
TPSA174.31 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.06
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[(1S,5R)-9-[(4-fluorophenyl)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-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[(1S,5R)-9-[(4-fluorophenyl)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-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[(1S,5R)-9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 162726076) is 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[(1S,5R)-9-[(4-fluorophenyl)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-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[(1S,5R)-9-[(4-fluorophenyl)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-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[(1S,5R)-9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is COc1cc(N2CCN(C3CCC(n4cc(-c5cn6ncc(C#N)c6c(-c6ccc(N7C[C@H]8COC[C@@H](C7)N8Cc7ccc(F)cc7)nc6)n5)cn4)CC3)CC2)c(F)cc1NC1CCC(=O)NC1=O.
What is the InChIKey of 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[(1S,5R)-9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?
The InChIKey is UPGJFUAIHNVLRY-PJFXQMRSSA-N. The full InChI is InChI=1S/C50H53F2N13O4/c1-68-45-19-44(40(52)18-42(45)57-41-11-13-47(66)59-50(41)67)61-16-14-60(15-17-61)36-7-9-37(10-8-36)64-25-34(23-55-64)43-28-65-49(33(20-53)22-56-65)48(58-43)32-4-12-46(54-21-32)62-26-38-29-69-30-39(27-62)63(38)24-31-2-5-35(51)6-3-31/h2-6,12,18-19,21-23,25,28,36-39,41,57H,7-11,13-17,24,26-27,29-30H2,1H3,(H,59,66,67)/t36?,37?,38-,39+,41?.
What are the key properties of 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[(1S,5R)-9-[(4-fluorophenyl)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-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[(1S,5R)-9-[(4-fluorophenyl)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 938.06 g/mol, XLogP of 5.43, 11 rotatable bonds, 2 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-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[(1S,5R)-9-[(4-fluorophenyl)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 162726076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).