N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]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

C49H42FN9O9S — CID 139382913

IUPACN-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]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(NCCCC(=O)N4CCC(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/C49H42FN9O9S/c50-30-11-14-38(60)34(24-30)42(45(65)56-49-52-19-22-69-49)58-26-29-10-8-27(23-33(29)46(58)66)6-7-28-9-12-36(53-25-28)43(63)54-31-16-20-57(21-17-31)40(62)5-2-18-51-35-4-1-3-32-41(35)48(68)59(47(32)67)37-13-15-39(61)55-44(37)64/h1,3-4,8-12,14,19,22-25,31,37,42,51,60H,2,5,13,15-18,20-21,26H2,(H,54,63)(H,52,56,65)(H,55,61,64)
InChIKeyJIBMGHKKWFZKLS-UHFFFAOYSA-N
MW951.99 g/mol
LogP4.13
Rot. Bonds12

About N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]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 139382913) has the molecular formula C49H42FN9O9S and a molecular weight of 951.99 g/mol. Its IUPAC name is N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]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 CID139382913
Molecular FormulaC49H42FN9O9S
Molecular Weight951.99 g/mol
Exact Mass951.28
IUPAC NameN-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]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(NCCCC(=O)N4CCC(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/C49H42FN9O9S/c50-30-11-14-38(60)34(24-30)42(45(65)56-49-52-19-22-69-49)58-26-29-10-8-27(23-33(29)46(58)66)6-7-28-9-12-36(53-25-28)43(63)54-31-16-20-57(21-17-31)40(62)5-2-18-51-35-4-1-3-32-41(35)48(68)59(47(32)67)37-13-15-39(61)55-44(37)64/h1,3-4,8-12,14,19,22-25,31,37,42,51,60H,2,5,13,15-18,20-21,26H2,(H,54,63)(H,52,56,65)(H,55,61,64)
InChIKeyJIBMGHKKWFZKLS-UHFFFAOYSA-N
XLogP4.13
TPSA240.41 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.99
LogP ≤ 54.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]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 139382913) is N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]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(NCCCC(=O)N4CCC(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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]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 JIBMGHKKWFZKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42FN9O9S/c50-30-11-14-38(60)34(24-30)42(45(65)56-49-52-19-22-69-49)58-26-29-10-8-27(23-33(29)46(58)66)6-7-28-9-12-36(53-25-28)43(63)54-31-16-20-57(21-17-31)40(62)5-2-18-51-35-4-1-3-32-41(35)48(68)59(47(32)67)37-13-15-39(61)55-44(37)64/h1,3-4,8-12,14,19,22-25,31,37,42,51,60H,2,5,13,15-18,20-21,26H2,(H,54,63)(H,52,56,65)(H,55,61,64).
What are the key properties of N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]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 951.99 g/mol, XLogP of 4.13, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]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 139382913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).