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

C49H44FN9O7S — CID 139383001

About N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperidin-4-yl]-3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-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]-3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide (PubChem CID 139383001) has the molecular formula C49H44FN9O7S and a molecular weight of 922.01 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]-3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperidin-4-yl]-3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide
• PubChem CID: 139383001
• Molecular Formula: C49H44FN9O7S
• Molecular Weight: 922.01 g/mol
• Exact Mass: 921.31
• IUPAC Name: N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperidin-4-yl]-3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCCCN4CCC(NC(=O)c5ncc(C#Cc6ccc7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ccccc6)C7)cc5F)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C49H44FN9O7S/c50-36-26-30(12-11-29-13-14-32-28-58(46(64)35(32)25-29)42(31-7-2-1-3-8-31)45(63)56-49-52-20-24-67-49)27-53-41(36)44(62)54-33-17-22-57(23-18-33)21-5-4-19-51-37-10-6-9-34-40(37)48(66)59(47(34)65)38-15-16-39(60)55-43(38)61/h1-3,6-10,13-14,20,24-27,33,38,42,51H,4-5,15-19,21-23,28H2,(H,54,62)(H,52,56,63)(H,55,60,61)
• InChIKey: DIXSXJKROFGHNU-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 203.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.01
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

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]-3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-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]-3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide (CID 139383001) is N-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperidin-4-yl]-3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-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]-3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-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]-3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide is O=C1CCC(N2C(=O)c3cccc(NCCCCN4CCC(NC(=O)c5ncc(C#Cc6ccc7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ccccc6)C7)cc5F)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]-3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide?

The InChIKey is DIXSXJKROFGHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44FN9O7S/c50-36-26-30(12-11-29-13-14-32-28-58(46(64)35(32)25-29)42(31-7-2-1-3-8-31)45(63)56-49-52-20-24-67-49)27-53-41(36)44(62)54-33-17-22-57(23-18-33)21-5-4-19-51-37-10-6-9-34-40(37)48(66)59(47(34)65)38-15-16-39(60)55-43(38)61/h1-3,6-10,13-14,20,24-27,33,38,42,51H,4-5,15-19,21-23,28H2,(H,54,62)(H,52,56,63)(H,55,60,61).

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]-3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-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]-3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide has a molecular weight of 922.01 g/mol, XLogP of 4.90, 13 rotatable bonds, 4 hydrogen bond donors, and 12 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]-3-fluoro-5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide is sourced from PubChem (CID 139383001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).