N-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pentyl]piperidin-4-yl]-5-[2-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide

C50H45FN8O8S — CID 159428461

IUPACN-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pentyl]piperidin-4-yl]-5-[2-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(CCCCCN4CCC(NC(=O)c5ccc(C#Cc6ccc7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6cc(F)ccc6O)C7)cn5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C50H45FN8O8S/c51-33-13-16-40(60)37(26-33)43(46(64)56-50-52-20-24-68-50)58-28-32-12-10-29(25-36(32)47(58)65)8-9-30-11-14-38(53-27-30)44(62)54-34-18-22-57(23-19-34)21-3-1-2-5-31-6-4-7-35-42(31)49(67)59(48(35)66)39-15-17-41(61)55-45(39)63/h4,6-7,10-14,16,20,24-27,34,39,43,60H,1-3,5,15,17-19,21-23,28H2,(H,54,62)(H,52,56,64)(H,55,61,63)
InChIKeyLQRFVBOMJJJKMJ-UHFFFAOYSA-N
MW937.02 g/mol
LogP5.13
Rot. Bonds13

About N-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pentyl]piperidin-4-yl]-5-[2-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide

N-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pentyl]piperidin-4-yl]-5-[2-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide (PubChem CID 159428461) has the molecular formula C50H45FN8O8S and a molecular weight of 937.02 g/mol. Its IUPAC name is N-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pentyl]piperidin-4-yl]-5-[2-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pentyl]piperidin-4-yl]-5-[2-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide
PubChem CID159428461
Molecular FormulaC50H45FN8O8S
Molecular Weight937.02 g/mol
Exact Mass936.31
IUPAC NameN-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pentyl]piperidin-4-yl]-5-[2-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(CCCCCN4CCC(NC(=O)c5ccc(C#Cc6ccc7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6cc(F)ccc6O)C7)cn5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C50H45FN8O8S/c51-33-13-16-40(60)37(26-33)43(46(64)56-50-52-20-24-68-50)58-28-32-12-10-29(25-36(32)47(58)65)8-9-30-11-14-38(53-27-30)44(62)54-34-18-22-57(23-19-34)21-3-1-2-5-31-6-4-7-35-42(31)49(67)59(48(35)66)39-15-17-41(61)55-45(39)63/h4,6-7,10-14,16,20,24-27,34,39,43,60H,1-3,5,15,17-19,21-23,28H2,(H,54,62)(H,52,56,64)(H,55,61,63)
InChIKeyLQRFVBOMJJJKMJ-UHFFFAOYSA-N
XLogP5.13
TPSA211.31 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.02
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pentyl]piperidin-4-yl]-5-[2-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide with MolForge

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Related Compounds

(Rac)-JBJ-04-125-02
CID 132020316
2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 138534364
(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{1-oxo-6-[4-(piperazin-1-yl)phenyl]-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide
CID 124173751
US10994015, Example 307
CID 135157078
US10994015, Example 82
CID 135157227
US10994015, Example 90
CID 156905971
US10994015, Example 91
CID 156905972
US10994015, Example 93
CID 156905974
US10994015, Example 265
CID 156905994
US10994015, Example 289
CID 156906006
US10994015, Example 290
CID 156906007
US10994015, Example 293
CID 156906008

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pentyl]piperidin-4-yl]-5-[2-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide?
The IUPAC name of N-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pentyl]piperidin-4-yl]-5-[2-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide (CID 159428461) is N-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pentyl]piperidin-4-yl]-5-[2-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pentyl]piperidin-4-yl]-5-[2-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pentyl]piperidin-4-yl]-5-[2-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide is O=C1CCC(N2C(=O)c3cccc(CCCCCN4CCC(NC(=O)c5ccc(C#Cc6ccc7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6cc(F)ccc6O)C7)cn5)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of N-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pentyl]piperidin-4-yl]-5-[2-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide?
The InChIKey is LQRFVBOMJJJKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45FN8O8S/c51-33-13-16-40(60)37(26-33)43(46(64)56-50-52-20-24-68-50)58-28-32-12-10-29(25-36(32)47(58)65)8-9-30-11-14-38(53-27-30)44(62)54-34-18-22-57(23-19-34)21-3-1-2-5-31-6-4-7-35-42(31)49(67)59(48(35)66)39-15-17-41(61)55-45(39)63/h4,6-7,10-14,16,20,24-27,34,39,43,60H,1-3,5,15,17-19,21-23,28H2,(H,54,62)(H,52,56,64)(H,55,61,63).
What are the key properties of N-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pentyl]piperidin-4-yl]-5-[2-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide?
N-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pentyl]piperidin-4-yl]-5-[2-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide has a molecular weight of 937.02 g/mol, XLogP of 5.13, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pentyl]piperidin-4-yl]-5-[2-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide is sourced from PubChem (CID 159428461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).