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

C49H44FN9O8S — CID 139383002

IUPACN-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]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(NCCCCN4CCC(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/C49H44FN9O8S/c50-31-11-14-39(60)35(25-31)42(45(64)56-49-52-19-23-68-49)58-27-30-10-8-28(24-34(30)46(58)65)6-7-29-9-12-37(53-26-29)43(62)54-32-16-21-57(22-17-32)20-2-1-18-51-36-5-3-4-33-41(36)48(67)59(47(33)66)38-13-15-40(61)55-44(38)63/h3-5,8-12,14,19,23-26,32,38,42,51,60H,1-2,13,15-18,20-22,27H2,(H,54,62)(H,52,56,64)(H,55,61,63)
InChIKeyGFOUQEGJAARBMY-UHFFFAOYSA-N
MW938.01 g/mol
LogP4.61
Rot. Bonds13

About N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]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]butyl]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 139383002) has the molecular formula C49H44FN9O8S and a molecular weight of 938.01 g/mol. Its IUPAC name is N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]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]butyl]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 CID139383002
Molecular FormulaC49H44FN9O8S
Molecular Weight938.01 g/mol
Exact Mass937.30
IUPAC NameN-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]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(NCCCCN4CCC(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/C49H44FN9O8S/c50-31-11-14-39(60)35(25-31)42(45(64)56-49-52-19-23-68-49)58-27-30-10-8-28(24-34(30)46(58)65)6-7-29-9-12-37(53-26-29)43(62)54-32-16-21-57(22-17-32)20-2-1-18-51-36-5-3-4-33-41(36)48(67)59(47(33)66)38-13-15-40(61)55-44(38)63/h3-5,8-12,14,19,23-26,32,38,42,51,60H,1-2,13,15-18,20-22,27H2,(H,54,62)(H,52,56,64)(H,55,61,63)
InChIKeyGFOUQEGJAARBMY-UHFFFAOYSA-N
XLogP4.61
TPSA223.34 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.01
LogP ≤ 54.61
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]butyl]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]butyl]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 139383002) is N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]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]butyl]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]butyl]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(NCCCCN4CCC(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]butyl]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 GFOUQEGJAARBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44FN9O8S/c50-31-11-14-39(60)35(25-31)42(45(64)56-49-52-19-23-68-49)58-27-30-10-8-28(24-34(30)46(58)65)6-7-29-9-12-37(53-26-29)43(62)54-32-16-21-57(22-17-32)20-2-1-18-51-36-5-3-4-33-41(36)48(67)59(47(33)66)38-13-15-40(61)55-44(38)63/h3-5,8-12,14,19,23-26,32,38,42,51,60H,1-2,13,15-18,20-22,27H2,(H,54,62)(H,52,56,64)(H,55,61,63).
What are the key properties of N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]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]butyl]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 938.01 g/mol, XLogP of 4.61, 13 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]butyl]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 139383002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).