6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-(6-spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile

C47H47F2N13O3 — CID 162726038

About 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-(6-spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile

6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-(6-spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 162726038) has the molecular formula C47H47F2N13O3 and a molecular weight of 879.98 g/mol. Its IUPAC name is 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-(6-spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-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]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-(6-spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
• PubChem CID: 162726038
• Molecular Formula: C47H47F2N13O3
• Molecular Weight: 879.98 g/mol
• Exact Mass: 879.39
• IUPAC Name: 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-(6-spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
• SMILES: N#Cc1cnn2cc(-c3cnn(C4CCC(N5CCN(c6c(F)cc(NC7CCC(=O)NC7=O)cc6F)CC5)CC4)c3)nc(-c3ccc(N4CCC5(CC4)OCc4cccnc45)nc3)c12
• InChI: InChI=1S/C47H47F2N13O3/c48-36-20-33(55-38-8-10-41(63)57-46(38)64)21-37(49)44(36)60-18-16-58(17-19-60)34-4-6-35(7-5-34)61-26-32(25-53-61)39-27-62-43(31(22-50)24-54-62)42(56-39)29-3-9-40(52-23-29)59-14-11-47(12-15-59)45-30(28-65-47)2-1-13-51-45/h1-3,9,13,20-21,23-27,34-35,38,55H,4-8,10-12,14-19,28H2,(H,57,63,64)
• InChIKey: BSLPDQWXHOEDGR-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 174.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.98
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-(6-spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-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]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-(6-spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 162726038) is 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-(6-spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-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]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-(6-spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-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]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-(6-spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile is N#Cc1cnn2cc(-c3cnn(C4CCC(N5CCN(c6c(F)cc(NC7CCC(=O)NC7=O)cc6F)CC5)CC4)c3)nc(-c3ccc(N4CCC5(CC4)OCc4cccnc45)nc3)c12.

What is the InChIKey of 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-(6-spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The InChIKey is BSLPDQWXHOEDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47F2N13O3/c48-36-20-33(55-38-8-10-41(63)57-46(38)64)21-37(49)44(36)60-18-16-58(17-19-60)34-4-6-35(7-5-34)61-26-32(25-53-61)39-27-62-43(31(22-50)24-54-62)42(56-39)29-3-9-40(52-23-29)59-14-11-47(12-15-59)45-30(28-65-47)2-1-13-51-45/h1-3,9,13,20-21,23-27,34-35,38,55H,4-8,10-12,14-19,28H2,(H,57,63,64).

What are the key properties of 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-(6-spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile?

6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-(6-spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile has a molecular weight of 879.98 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-(6-spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-yl-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile is sourced from PubChem (CID 162726038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).