6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[8-(pyridin-2-ylmethyl)-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile

C49H53FN14O4 — CID 162725408

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-[8-(pyridin-2-ylmethyl)-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-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-[8-(pyridin-2-ylmethyl)-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 162725408) has the molecular formula C49H53FN14O4 and a molecular weight of 921.05 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-[8-(pyridin-2-ylmethyl)-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-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-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[8-(pyridin-2-ylmethyl)-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
• PubChem CID: 162725408
• Molecular Formula: C49H53FN14O4
• Molecular Weight: 921.05 g/mol
• Exact Mass: 920.44
• IUPAC Name: 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[8-(pyridin-2-ylmethyl)-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
• SMILES: COc1cc(N2CCN(C3CCC(n4cc(-c5cn6ncc(C#N)c6c(-c6ccc(N7CC8CN(Cc9ccccn9)C(CO8)C7)nc6)n5)cn4)CC3)CC2)c(F)cc1NC1CCC(=O)NC1=O
• InChI: InChI=1S/C49H53FN14O4/c1-67-44-19-43(39(50)18-41(44)56-40-10-12-46(65)58-49(40)66)60-16-14-59(15-17-60)35-6-8-36(9-7-35)63-24-33(23-54-63)42-29-64-48(32(20-51)22-55-64)47(57-42)31-5-11-45(53-21-31)62-26-37-30-68-38(28-62)27-61(37)25-34-4-2-3-13-52-34/h2-5,11,13,18-19,21-24,29,35-38,40,56H,6-10,12,14-17,25-28,30H2,1H3,(H,58,65,66)
• InChIKey: LPZLYDKIKNVATN-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 187.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.05
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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-fluoro-5-methoxyphenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-[6-[8-(pyridin-2-ylmethyl)-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-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-[8-(pyridin-2-ylmethyl)-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 162725408) 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-[8-(pyridin-2-ylmethyl)-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-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-[8-(pyridin-2-ylmethyl)-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-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-[8-(pyridin-2-ylmethyl)-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is COc1cc(N2CCN(C3CCC(n4cc(-c5cn6ncc(C#N)c6c(-c6ccc(N7CC8CN(Cc9ccccn9)C(CO8)C7)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-[8-(pyridin-2-ylmethyl)-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The InChIKey is LPZLYDKIKNVATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53FN14O4/c1-67-44-19-43(39(50)18-41(44)56-40-10-12-46(65)58-49(40)66)60-16-14-59(15-17-60)35-6-8-36(9-7-35)63-24-33(23-54-63)42-29-64-48(32(20-51)22-55-64)47(57-42)31-5-11-45(53-21-31)62-26-37-30-68-38(28-62)27-61(37)25-34-4-2-3-13-52-34/h2-5,11,13,18-19,21-24,29,35-38,40,56H,6-10,12,14-17,25-28,30H2,1H3,(H,58,65,66).

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-[8-(pyridin-2-ylmethyl)-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-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-[8-(pyridin-2-ylmethyl)-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile has a molecular weight of 921.05 g/mol, XLogP of 4.68, 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-[8-(pyridin-2-ylmethyl)-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is sourced from PubChem (CID 162725408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).