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

C49H56F3N13O3 — CID 162726454

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

4-[6-[(1S,5R)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-6-[1-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-4-fluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 162726454) has the molecular formula C49H56F3N13O3 and a molecular weight of 932.07 g/mol. Its IUPAC name is 4-[6-[(1S,5R)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-6-[1-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-4-fluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[(1S,5R)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-6-[1-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-4-fluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
• PubChem CID: 162726454
• Molecular Formula: C49H56F3N13O3
• Molecular Weight: 932.07 g/mol
• Exact Mass: 931.46
• IUPAC Name: 4-[6-[(1S,5R)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-6-[1-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-4-fluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
• SMILES: N#Cc1cnn2cc(-c3cnn(C4CCC(N5CCN(c6ccc(F)cc6NC6CCC(=O)NC6=O)CC5)CC4)c3)nc(-c3ccc(N4C[C@H]5COC[C@@H](C4)N5CC4CCC(F)(F)CC4)nc3)c12
• InChI: InChI=1S/C49H56F3N13O3/c50-35-2-8-43(41(19-35)57-40-7-10-45(66)59-48(40)67)61-17-15-60(16-18-61)36-3-5-37(6-4-36)64-25-34(23-55-64)42-28-65-47(33(20-53)22-56-65)46(58-42)32-1-9-44(54-21-32)62-26-38-29-68-30-39(27-62)63(38)24-31-11-13-49(51,52)14-12-31/h1-2,8-9,19,21-23,25,28,31,36-40,57H,3-7,10-18,24,26-27,29-30H2,(H,59,66,67)/t36?,37?,38-,39+,40?
• InChIKey: NOFAYQYNKSVDDA-HJIVRRELSA-N
• XLogP: 5.90
• TPSA: 165.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.07
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(1S,5R)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-6-[1-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-4-fluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The IUPAC name of 4-[6-[(1S,5R)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-6-[1-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-4-fluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 162726454) is 4-[6-[(1S,5R)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-6-[1-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-4-fluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile.

What is the SMILES notation for 4-[6-[(1S,5R)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-6-[1-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-4-fluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The canonical SMILES for 4-[6-[(1S,5R)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-6-[1-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-4-fluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is N#Cc1cnn2cc(-c3cnn(C4CCC(N5CCN(c6ccc(F)cc6NC6CCC(=O)NC6=O)CC5)CC4)c3)nc(-c3ccc(N4C[C@H]5COC[C@@H](C4)N5CC4CCC(F)(F)CC4)nc3)c12.

What is the InChIKey of 4-[6-[(1S,5R)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-6-[1-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-4-fluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The InChIKey is NOFAYQYNKSVDDA-HJIVRRELSA-N. The full InChI is InChI=1S/C49H56F3N13O3/c50-35-2-8-43(41(19-35)57-40-7-10-45(66)59-48(40)67)61-17-15-60(16-18-61)36-3-5-37(6-4-36)64-25-34(23-55-64)42-28-65-47(33(20-53)22-56-65)46(58-42)32-1-9-44(54-21-32)62-26-38-29-68-30-39(27-62)63(38)24-31-11-13-49(51,52)14-12-31/h1-2,8-9,19,21-23,25,28,31,36-40,57H,3-7,10-18,24,26-27,29-30H2,(H,59,66,67)/t36?,37?,38-,39+,40?.

What are the key properties of 4-[6-[(1S,5R)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-6-[1-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-4-fluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

4-[6-[(1S,5R)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-6-[1-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-4-fluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile has a molecular weight of 932.07 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(1S,5R)-9-[(4,4-difluorocyclohexyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-6-[1-[4-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-4-fluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is sourced from PubChem (CID 162726454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).