4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride

C48H59Cl2FN8O9S — CID 163554783

About 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride

4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 163554783) has the molecular formula C48H59Cl2FN8O9S and a molecular weight of 1014.02 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride
• PubChem CID: 163554783
• Molecular Formula: C48H59Cl2FN8O9S
• Molecular Weight: 1014.02 g/mol
• Exact Mass: 1012.35
• IUPAC Name: 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride
• SMILES: Cl.O=C1CCC(N2Cc3c(NC(=O)CCCCNCCOCCOCCOCCNC(=O)C4(Cc5cccc(Nc6nccs6)n5)CCC(Oc5cccc(Cl)c5F)CC4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C48H58ClFN8O9S.ClH/c49-36-8-5-10-39(43(36)50)67-33-15-17-48(18-16-33,30-32-6-3-11-40(54-32)56-47-53-22-29-68-47)46(63)52-21-24-65-26-28-66-27-25-64-23-20-51-19-2-1-12-41(59)55-37-9-4-7-34-35(37)31-58(45(34)62)38-13-14-42(60)57-44(38)61;/h3-11,22,29,33,38,51H,1-2,12-21,23-28,30-31H2,(H,52,63)(H,55,59)(H,53,54,56)(H,57,60,61);1H
• InChIKey: MTSQGMQZVKXJOP-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 211.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.02
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[2-[2-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride?

The IUPAC name of 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride (CID 163554783) is 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride.

What is the SMILES notation for 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride?

The canonical SMILES for 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride is Cl.O=C1CCC(N2Cc3c(NC(=O)CCCCNCCOCCOCCOCCNC(=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-[2-[2-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride?

The InChIKey is MTSQGMQZVKXJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58ClFN8O9S.ClH/c49-36-8-5-10-39(43(36)50)67-33-15-17-48(18-16-33,30-32-6-3-11-40(54-32)56-47-53-22-29-68-47)46(63)52-21-24-65-26-28-66-27-25-64-23-20-51-19-2-1-12-41(59)55-37-9-4-7-34-35(37)31-58(45(34)62)38-13-14-42(60)57-44(38)61;/h3-11,22,29,33,38,51H,1-2,12-21,23-28,30-31H2,(H,52,63)(H,55,59)(H,53,54,56)(H,57,60,61);1H.

What are the key properties of 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride?

4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 1014.02 g/mol, XLogP of 6.37, 26 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 163554783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).