3-[7-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C40H44F2N12O2 — CID 171821062

IUPAC3-[7-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESCc1cc(-c2cnc(Nc3cnn(C4CCN(CCN5CCN(c6cccc7c(C8CCC(=O)NC8=O)nn(C)c67)CC5)CC4)c3)c3nccn23)c(F)cc1F
InChIInChI=1S/C40H44F2N12O2/c1-25-20-30(32(42)21-31(25)41)34-23-44-38(39-43-10-13-53(34)39)46-26-22-45-54(24-26)27-8-11-50(12-9-27)14-15-51-16-18-52(19-17-51)33-5-3-4-28-36(48-49(2)37(28)33)29-6-7-35(55)47-40(29)56/h3-5,10,13,20-24,27,29H,6-9,11-12,14-19H2,1-2H3,(H,44,46)(H,47,55,56)
InChIKeySIUWGTSHNSVDPW-UHFFFAOYSA-N
MW762.87 g/mol
LogP4.79
Rot. Bonds9

About 3-[7-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[7-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 171821062) has the molecular formula C40H44F2N12O2 and a molecular weight of 762.87 g/mol. Its IUPAC name is 3-[7-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
PubChem CID171821062
Molecular FormulaC40H44F2N12O2
Molecular Weight762.87 g/mol
Exact Mass762.37
IUPAC Name3-[7-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESCc1cc(-c2cnc(Nc3cnn(C4CCN(CCN5CCN(c6cccc7c(C8CCC(=O)NC8=O)nn(C)c67)CC5)CC4)c3)c3nccn23)c(F)cc1F
InChIInChI=1S/C40H44F2N12O2/c1-25-20-30(32(42)21-31(25)41)34-23-44-38(39-43-10-13-53(34)39)46-26-22-45-54(24-26)27-8-11-50(12-9-27)14-15-51-16-18-52(19-17-51)33-5-3-4-28-36(48-49(2)37(28)33)29-6-7-35(55)47-40(29)56/h3-5,10,13,20-24,27,29H,6-9,11-12,14-19H2,1-2H3,(H,44,46)(H,47,55,56)
InChIKeySIUWGTSHNSVDPW-UHFFFAOYSA-N
XLogP4.79
TPSA133.75 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.87
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[7-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione with MolForge

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Related Compounds

TRK degrader CG416
CID 146410659
3-[6-Fluoro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione
CID 141451172
3-[5-Fluoro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione
CID 141451189
N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 168079772
N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 168079804
N-(6-(2-(4-fluorophenyl) imidazo[1,2-a]pyridin-3-yl) imidazo[1,2-b]pyridazin-2-yl)-1-(pyridin-4-yl)piperidine-4-carboxamide
CID 118538702
US11071730, Example 32
CID 146639974
US11071730, Example 139
CID 146640065
US11071730, Example 187
CID 146640069
US11071730, Example 171
CID 146640078
US11071730, Example 33
CID 146640080
4-[4-fluoro-3-(imidazo[1,2-a]pyridin-2-ylmethylcarbamoyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 145969519

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 171821062) is 3-[7-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cc1cc(-c2cnc(Nc3cnn(C4CCN(CCN5CCN(c6cccc7c(C8CCC(=O)NC8=O)nn(C)c67)CC5)CC4)c3)c3nccn23)c(F)cc1F.
What is the InChIKey of 3-[7-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The InChIKey is SIUWGTSHNSVDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F2N12O2/c1-25-20-30(32(42)21-31(25)41)34-23-44-38(39-43-10-13-53(34)39)46-26-22-45-54(24-26)27-8-11-50(12-9-27)14-15-51-16-18-52(19-17-51)33-5-3-4-28-36(48-49(2)37(28)33)29-6-7-35(55)47-40(29)56/h3-5,10,13,20-24,27,29H,6-9,11-12,14-19H2,1-2H3,(H,44,46)(H,47,55,56).
What are the key properties of 3-[7-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
3-[7-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 762.87 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 171821062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).