4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide

C₄₂H₄₅ClFN₇O₈S — CID 156882484

About 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide

4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide (PubChem CID 156882484) has the molecular formula C₄₂H₄₅ClFN₇O₈S and a molecular weight of 862.38 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
• PubChem CID: 156882484
• Molecular Formula: C₄₂H₄₅ClFN₇O₈S
• Molecular Weight: 862.38 g/mol
• Exact Mass: 861.27
• IUPAC Name: 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
• SMILES: O=C1CCC(N2Cc3c(NC(=O)CCOCCOCCNC(=O)C4(Cc5cccc(Nc6nccs6)n5)CCC(Oc5cccc(Cl)c5F)CC4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C42H45ClFN7O8S/c43-30-6-3-8-33(37(30)44)59-27-12-15-42(16-13-27,24-26-4-1-9-34(47-26)49-41-46-18-23-60-41)40(56)45-17-20-58-22-21-57-19-14-36(53)48-31-7-2-5-28-29(31)25-51(39(28)55)32-10-11-35(52)50-38(32)54/h1-9,18,23,27,32H,10-17,19-22,24-25H2,(H,45,56)(H,48,53)(H,46,47,49)(H,50,52,54)
• InChIKey: HLGLUWXNZNKHSJ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 190.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.38
LogP ≤ 5	5.56
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'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide (CID 156882484) is 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide is O=C1CCC(N2Cc3c(NC(=O)CCOCCOCCNC(=O)C4(Cc5cccc(Nc6nccs6)n5)CCC(Oc5cccc(Cl)c5F)CC4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?

The InChIKey is HLGLUWXNZNKHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45ClFN7O8S/c43-30-6-3-8-33(37(30)44)59-27-12-15-42(16-13-27,24-26-4-1-9-34(47-26)49-41-46-18-23-60-41)40(56)45-17-20-58-22-21-57-19-14-36(53)48-31-7-2-5-28-29(31)25-51(39(28)55)32-10-11-35(52)50-38(32)54/h1-9,18,23,27,32H,10-17,19-22,24-25H2,(H,45,56)(H,48,53)(H,46,47,49)(H,50,52,54).

What are the key properties of 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?

4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 862.38 g/mol, XLogP of 5.56, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 156882484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156882484 — identifiers, structure, computed properties (public domain)

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