6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile

C36H34F3N11O2 — CID 162725456

IUPAC6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
SMILESN#Cc1cnn2cc(-c3cnn(C4CCC(N5CCN(c6c(F)cc(NC7CCC(=O)NC7=O)cc6F)CC5)CC4)c3)nc(-c3ccc(F)nc3)c12
InChIInChI=1S/C36H34F3N11O2/c37-27-13-24(44-29-6-8-32(51)46-36(29)52)14-28(38)35(27)48-11-9-47(10-12-48)25-2-4-26(5-3-25)49-19-23(18-42-49)30-20-50-34(22(15-40)17-43-50)33(45-30)21-1-7-31(39)41-16-21/h1,7,13-14,16-20,25-26,29,44H,2-6,8-12H2,(H,46,51,52)
InChIKeySUIRMZTZLMICAP-UHFFFAOYSA-N
MW709.74 g/mol
LogP4.47
Rot. Bonds7

About 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-(6-fluoro-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-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 162725456) has the molecular formula C36H34F3N11O2 and a molecular weight of 709.74 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-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
PubChem CID162725456
Molecular FormulaC36H34F3N11O2
Molecular Weight709.74 g/mol
Exact Mass709.28
IUPAC Name6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
SMILESN#Cc1cnn2cc(-c3cnn(C4CCC(N5CCN(c6c(F)cc(NC7CCC(=O)NC7=O)cc6F)CC5)CC4)c3)nc(-c3ccc(F)nc3)c12
InChIInChI=1S/C36H34F3N11O2/c37-27-13-24(44-29-6-8-32(51)46-36(29)52)14-28(38)35(27)48-11-9-47(10-12-48)25-2-4-26(5-3-25)49-19-23(18-42-49)30-20-50-34(22(15-40)17-43-50)33(45-30)21-1-7-31(39)41-16-21/h1,7,13-14,16-20,25-26,29,44H,2-6,8-12H2,(H,46,51,52)
InChIKeySUIRMZTZLMICAP-UHFFFAOYSA-N
XLogP4.47
TPSA149.37 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.74
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-(6-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile with MolForge

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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-fluoro-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-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 162725456) is 6-[1-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]cyclohexyl]pyrazol-4-yl]-4-(6-fluoro-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-fluoro-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-fluoro-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(F)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-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile?
The InChIKey is SUIRMZTZLMICAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N11O2/c37-27-13-24(44-29-6-8-32(51)46-36(29)52)14-28(38)35(27)48-11-9-47(10-12-48)25-2-4-26(5-3-25)49-19-23(18-42-49)30-20-50-34(22(15-40)17-43-50)33(45-30)21-1-7-31(39)41-16-21/h1,7,13-14,16-20,25-26,29,44H,2-6,8-12H2,(H,46,51,52).
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-fluoro-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-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile has a molecular weight of 709.74 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 12 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-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile is sourced from PubChem (CID 162725456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).