3-[2-[2-[4-[3-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;hydrochloride

C46H51Cl2FN10O7S — CID 163484208

About 3-[2-[2-[4-[3-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;hydrochloride

3-[2-[2-[4-[3-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;hydrochloride (PubChem CID 163484208) has the molecular formula C46H51Cl2FN10O7S and a molecular weight of 977.95 g/mol. Its IUPAC name is 3-[2-[2-[4-[3-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;hydrochloride.

Molecular Properties

• Compound Name: 3-[2-[2-[4-[3-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;hydrochloride
• PubChem CID: 163484208
• Molecular Formula: C46H51Cl2FN10O7S
• Molecular Weight: 977.95 g/mol
• Exact Mass: 976.30
• IUPAC Name: 3-[2-[2-[4-[3-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;hydrochloride
• SMILES: Cl.O=C1CCC(N2Cc3c(NC(=O)CCNCCOCCn4cc(CCC(=O)C5(Cc6cccc(Nc7nccs7)n6)CCC(Oc6cccc(Cl)c6F)CC5)nn4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C46H50ClFN10O7S.ClH/c47-34-6-3-8-37(42(34)48)65-31-14-17-46(18-15-31,26-29-4-1-9-39(51-29)53-45-50-21-25-66-45)38(59)12-10-30-27-57(56-55-30)22-24-64-23-20-49-19-16-41(61)52-35-7-2-5-32-33(35)28-58(44(32)63)36-11-13-40(60)54-43(36)62;/h1-9,21,25,27,31,36,49H,10-20,22-24,26,28H2,(H,52,61)(H,50,51,53)(H,54,60,62);1H
• InChIKey: AFCQVFONPQCRKP-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 211.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.95
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 3-[2-[2-[4-[3-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;hydrochloride?

The IUPAC name of 3-[2-[2-[4-[3-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;hydrochloride (CID 163484208) is 3-[2-[2-[4-[3-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;hydrochloride.

What is the SMILES notation for 3-[2-[2-[4-[3-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;hydrochloride?

The canonical SMILES for 3-[2-[2-[4-[3-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;hydrochloride is Cl.O=C1CCC(N2Cc3c(NC(=O)CCNCCOCCn4cc(CCC(=O)C5(Cc6cccc(Nc7nccs7)n6)CCC(Oc6cccc(Cl)c6F)CC5)nn4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[2-[2-[4-[3-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;hydrochloride?

The InChIKey is AFCQVFONPQCRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50ClFN10O7S.ClH/c47-34-6-3-8-37(42(34)48)65-31-14-17-46(18-15-31,26-29-4-1-9-39(51-29)53-45-50-21-25-66-45)38(59)12-10-30-27-57(56-55-30)22-24-64-23-20-49-19-16-41(61)52-35-7-2-5-32-33(35)28-58(44(32)63)36-11-13-40(60)54-43(36)62;/h1-9,21,25,27,31,36,49H,10-20,22-24,26,28H2,(H,52,61)(H,50,51,53)(H,54,60,62);1H.

What are the key properties of 3-[2-[2-[4-[3-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;hydrochloride?

3-[2-[2-[4-[3-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;hydrochloride has a molecular weight of 977.95 g/mol, XLogP of 6.24, 21 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[4-[3-[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;hydrochloride is sourced from PubChem (CID 163484208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).