6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]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

C50H55FN14O5 — CID 162726188

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-[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-fluoro-5-methoxyphenyl]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 162726188) has the molecular formula C50H55FN14O5 and a molecular weight of 951.08 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-[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 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-[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: 162726188
• Molecular Formula: C50H55FN14O5
• Molecular Weight: 951.08 g/mol
• Exact Mass: 950.45
• 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-[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
• SMILES: COc1ccc(CN2C3COCC2CN(c2ccc(-c4nc(-c5cnn(C6CCC(N7CCN(c8cc(OC)c(NC9CCC(=O)NC9=O)cc8F)CC7)CC6)c5)cn5ncc(C#N)c45)cn2)C3)cn1
• InChI: InChI=1S/C50H55FN14O5/c1-68-44-18-43(39(51)17-41(44)57-40-9-11-46(66)59-50(40)67)61-15-13-60(14-16-61)35-5-7-36(8-6-35)64-25-34(23-55-64)42-28-65-49(33(19-52)22-56-65)48(58-42)32-4-10-45(53-21-32)62-26-37-29-70-30-38(27-62)63(37)24-31-3-12-47(69-2)54-20-31/h3-4,10,12,17-18,20-23,25,28,35-38,40,57H,5-9,11,13-16,24,26-27,29-30H2,1-2H3,(H,59,66,67)
• InChIKey: UJUDOVYHHJRZAX-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 196.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.08
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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-[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-fluoro-5-methoxyphenyl]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 162726188) 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-[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-fluoro-5-methoxyphenyl]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-fluoro-5-methoxyphenyl]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(OC)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-fluoro-5-methoxyphenyl]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 UJUDOVYHHJRZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55FN14O5/c1-68-44-18-43(39(51)17-41(44)57-40-9-11-46(66)59-50(40)67)61-15-13-60(14-16-61)35-5-7-36(8-6-35)64-25-34(23-55-64)42-28-65-49(33(19-52)22-56-65)48(58-42)32-4-10-45(53-21-32)62-26-37-29-70-30-38(27-62)63(37)24-31-3-12-47(69-2)54-20-31/h3-4,10,12,17-18,20-23,25,28,35-38,40,57H,5-9,11,13-16,24,26-27,29-30H2,1-2H3,(H,59,66,67).

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-[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-fluoro-5-methoxyphenyl]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 951.08 g/mol, XLogP of 4.69, 12 rotatable bonds, 2 hydrogen bond donors, and 18 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-[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 162726188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).