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)-8-[(4-fluorophenyl)methyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile

C50H53F2N13O4 — CID 162726103

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)-8-[(4-fluorophenyl)methyl]-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-[(1R)-8-[(4-fluorophenyl)methyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 162726103) 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-[(1R)-8-[(4-fluorophenyl)methyl]-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-[(1R)-8-[(4-fluorophenyl)methyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
• PubChem CID: 162726103
• Molecular Formula: C50H53F2N13O4
• Molecular Weight: 938.06 g/mol
• Exact Mass: 937.43
• 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-[(1R)-8-[(4-fluorophenyl)methyl]-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(Cc9ccc(F)cc9)[C@@H](CO8)C7)nc6)n5)cn4)CC3)CC2)c(F)cc1NC1CCC(=O)NC1=O
• InChI: 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)43-29-65-49(33(20-53)22-56-65)48(58-43)32-4-12-46(54-21-32)63-26-38-30-69-39(28-63)27-62(38)24-31-2-5-35(51)6-3-31/h2-6,12,18-19,21-23,25,29,36-39,41,57H,7-11,13-17,24,26-28,30H2,1H3,(H,59,66,67)/t36?,37?,38-,39?,41?/m1/s1
• InChIKey: IGBGUVAUVUZJCP-RVUGUHEGSA-N
• XLogP: 5.43
• TPSA: 174.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.06
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-[(1R)-8-[(4-fluorophenyl)methyl]-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-[(1R)-8-[(4-fluorophenyl)methyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 162726103) 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)-8-[(4-fluorophenyl)methyl]-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-[(1R)-8-[(4-fluorophenyl)methyl]-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-[(1R)-8-[(4-fluorophenyl)methyl]-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(Cc9ccc(F)cc9)[C@@H](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-[(1R)-8-[(4-fluorophenyl)methyl]-6-oxa-3,8-diazabicyclo[3.2.2]nonan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The InChIKey is IGBGUVAUVUZJCP-RVUGUHEGSA-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)43-29-65-49(33(20-53)22-56-65)48(58-43)32-4-12-46(54-21-32)63-26-38-30-69-39(28-63)27-62(38)24-31-2-5-35(51)6-3-31/h2-6,12,18-19,21-23,25,29,36-39,41,57H,7-11,13-17,24,26-28,30H2,1H3,(H,59,66,67)/t36?,37?,38-,39?,41?/m1/s1.

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)-8-[(4-fluorophenyl)methyl]-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-[(1R)-8-[(4-fluorophenyl)methyl]-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 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-[(1R)-8-[(4-fluorophenyl)methyl]-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 162726103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).