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

C49H58FN13O5 — CID 168856958

IUPAC6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[(1R,5S)-9-(oxan-4-ylmethyl)-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)N8CC7CCOCC7)nc6)n5)cn4)CC3)CC2)c(F)cc1NC1CCC(=O)NC1=O
InChIInChI=1S/C49H58FN13O5/c1-66-44-19-43(39(50)18-41(44)55-40-7-9-46(64)57-49(40)65)59-14-12-58(13-15-59)35-3-5-36(6-4-35)62-25-34(23-53-62)42-28-63-48(33(20-51)22-54-63)47(56-42)32-2-8-45(52-21-32)60-26-37-29-68-30-38(27-60)61(37)24-31-10-16-67-17-11-31/h2,8,18-19,21-23,25,28,31,35-38,40,55H,3-7,9-17,24,26-27,29-30H2,1H3,(H,57,64,65)/t35?,36?,37-,38+,40?
InChIKeyXALZDXYOWRAELQ-BXMVLPRVSA-N
MW928.09 g/mol
LogP4.51
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-[(1R,5S)-9-(oxan-4-ylmethyl)-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-[(1R,5S)-9-(oxan-4-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 168856958) has the molecular formula C49H58FN13O5 and a molecular weight of 928.09 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-[(1R,5S)-9-(oxan-4-ylmethyl)-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-[(1R,5S)-9-(oxan-4-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
PubChem CID168856958
Molecular FormulaC49H58FN13O5
Molecular Weight928.09 g/mol
Exact Mass927.47
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-[(1R,5S)-9-(oxan-4-ylmethyl)-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)N8CC7CCOCC7)nc6)n5)cn4)CC3)CC2)c(F)cc1NC1CCC(=O)NC1=O
InChIInChI=1S/C49H58FN13O5/c1-66-44-19-43(39(50)18-41(44)55-40-7-9-46(64)57-49(40)65)59-14-12-58(13-15-59)35-3-5-36(6-4-35)62-25-34(23-53-62)42-28-63-48(33(20-51)22-54-63)47(56-42)32-2-8-45(52-21-32)60-26-37-29-68-30-38(27-60)61(37)24-31-10-16-67-17-11-31/h2,8,18-19,21-23,25,28,31,35-38,40,55H,3-7,9-17,24,26-27,29-30H2,1H3,(H,57,64,65)/t35?,36?,37-,38+,40?
InChIKeyXALZDXYOWRAELQ-BXMVLPRVSA-N
XLogP4.51
TPSA183.54 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.09
LogP ≤ 54.51
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-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[(1R,5S)-9-(oxan-4-ylmethyl)-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-[(1R,5S)-9-(oxan-4-ylmethyl)-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-[(1R,5S)-9-(oxan-4-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 168856958) 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-[(1R,5S)-9-(oxan-4-ylmethyl)-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-[(1R,5S)-9-(oxan-4-ylmethyl)-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-[(1R,5S)-9-(oxan-4-ylmethyl)-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)N8CC7CCOCC7)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-[(1R,5S)-9-(oxan-4-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?
The InChIKey is XALZDXYOWRAELQ-BXMVLPRVSA-N. The full InChI is InChI=1S/C49H58FN13O5/c1-66-44-19-43(39(50)18-41(44)55-40-7-9-46(64)57-49(40)65)59-14-12-58(13-15-59)35-3-5-36(6-4-35)62-25-34(23-53-62)42-28-63-48(33(20-51)22-54-63)47(56-42)32-2-8-45(52-21-32)60-26-37-29-68-30-38(27-60)61(37)24-31-10-16-67-17-11-31/h2,8,18-19,21-23,25,28,31,35-38,40,55H,3-7,9-17,24,26-27,29-30H2,1H3,(H,57,64,65)/t35?,36?,37-,38+,40?.
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-[(1R,5S)-9-(oxan-4-ylmethyl)-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-[(1R,5S)-9-(oxan-4-ylmethyl)-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 928.09 g/mol, XLogP of 4.51, 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-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[(1R,5S)-9-(oxan-4-ylmethyl)-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 168856958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).