5-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazine-2-carboxamide

C38H37FN10O7 — CID 145159960

IUPAC5-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazine-2-carboxamide
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CNCCNc3cnc(C(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cn3)c(F)c2)c(O)cc1O
InChIInChI=1S/C38H37FN10O7/c1-19(2)23-13-24(31(51)14-30(23)50)34-46-47-38(56)49(34)21-7-6-20(26(39)12-21)15-40-10-11-41-32-17-42-28(16-43-32)35(53)44-27-5-3-4-22-25(27)18-48(37(22)55)29-8-9-33(52)45-36(29)54/h3-7,12-14,16-17,19,29,40,50-51H,8-11,15,18H2,1-2H3,(H,41,43)(H,44,53)(H,47,56)(H,45,52,54)
InChIKeyAIASXBWJAIFWKH-UHFFFAOYSA-N
MW764.77 g/mol
LogP2.91
Rot. Bonds12

About 5-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazine-2-carboxamide

5-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazine-2-carboxamide (PubChem CID 145159960) has the molecular formula C38H37FN10O7 and a molecular weight of 764.77 g/mol. Its IUPAC name is 5-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazine-2-carboxamide
PubChem CID145159960
Molecular FormulaC38H37FN10O7
Molecular Weight764.77 g/mol
Exact Mass764.28
IUPAC Name5-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazine-2-carboxamide
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CNCCNc3cnc(C(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cn3)c(F)c2)c(O)cc1O
InChIInChI=1S/C38H37FN10O7/c1-19(2)23-13-24(31(51)14-30(23)50)34-46-47-38(56)49(34)21-7-6-20(26(39)12-21)15-40-10-11-41-32-17-42-28(16-43-32)35(53)44-27-5-3-4-22-25(27)18-48(37(22)55)29-8-9-33(52)45-36(29)54/h3-7,12-14,16-17,19,29,40,50-51H,8-11,15,18H2,1-2H3,(H,41,43)(H,44,53)(H,47,56)(H,45,52,54)
InChIKeyAIASXBWJAIFWKH-UHFFFAOYSA-N
XLogP2.91
TPSA236.56 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.77
LogP ≤ 52.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazine-2-carboxamide?
The IUPAC name of 5-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazine-2-carboxamide (CID 145159960) is 5-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazine-2-carboxamide?
The canonical SMILES for 5-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazine-2-carboxamide is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CNCCNc3cnc(C(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cn3)c(F)c2)c(O)cc1O.
What is the InChIKey of 5-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazine-2-carboxamide?
The InChIKey is AIASXBWJAIFWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37FN10O7/c1-19(2)23-13-24(31(51)14-30(23)50)34-46-47-38(56)49(34)21-7-6-20(26(39)12-21)15-40-10-11-41-32-17-42-28(16-43-32)35(53)44-27-5-3-4-22-25(27)18-48(37(22)55)29-8-9-33(52)45-36(29)54/h3-7,12-14,16-17,19,29,40,50-51H,8-11,15,18H2,1-2H3,(H,41,43)(H,44,53)(H,47,56)(H,45,52,54).
What are the key properties of 5-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazine-2-carboxamide?
5-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazine-2-carboxamide has a molecular weight of 764.77 g/mol, XLogP of 2.91, 12 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methylamino]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 145159960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).