N-[3-[2-tert-butyl-5-[2-[4-[1-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C46H47FN8O8S2 — CID 172570216

IUPACN-[3-[2-tert-butyl-5-[2-[4-[1-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3ccc(C4CCN(C(=O)COc5ccc6c(c5)C(=O)N([C@@H]5CCC(=O)NC5=O)C6=O)CC4)cc3)n2)c1F
InChIInChI=1S/C46H47FN8O8S2/c1-5-23-65(61,62)53-33-8-6-7-31(38(33)47)39-40(64-44(52-39)46(2,3)4)34-17-20-48-45(50-34)49-28-11-9-26(10-12-28)27-18-21-54(22-19-27)37(57)25-63-29-13-14-30-32(24-29)43(60)55(42(30)59)35-15-16-36(56)51-41(35)58/h6-14,17,20,24,27,35,53H,5,15-16,18-19,21-23,25H2,1-4H3,(H,48,49,50)(H,51,56,58)/t35-/m1/s1
InChIKeyIKLBXXNSUMAQED-PGUFJCEWSA-N
MW923.06 g/mol
LogP6.79
Rot. Bonds13

About N-[3-[2-tert-butyl-5-[2-[4-[1-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[2-tert-butyl-5-[2-[4-[1-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172570216) has the molecular formula C46H47FN8O8S2 and a molecular weight of 923.06 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-[2-[4-[1-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-tert-butyl-5-[2-[4-[1-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID172570216
Molecular FormulaC46H47FN8O8S2
Molecular Weight923.06 g/mol
Exact Mass922.29
IUPAC NameN-[3-[2-tert-butyl-5-[2-[4-[1-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3ccc(C4CCN(C(=O)COc5ccc6c(c5)C(=O)N([C@@H]5CCC(=O)NC5=O)C6=O)CC4)cc3)n2)c1F
InChIInChI=1S/C46H47FN8O8S2/c1-5-23-65(61,62)53-33-8-6-7-31(38(33)47)39-40(64-44(52-39)46(2,3)4)34-17-20-48-45(50-34)49-28-11-9-26(10-12-28)27-18-21-54(22-19-27)37(57)25-63-29-13-14-30-32(24-29)43(60)55(42(30)59)35-15-16-36(56)51-41(35)58/h6-14,17,20,24,27,35,53H,5,15-16,18-19,21-23,25H2,1-4H3,(H,48,49,50)(H,51,56,58)/t35-/m1/s1
InChIKeyIKLBXXNSUMAQED-PGUFJCEWSA-N
XLogP6.79
TPSA209.96 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.06
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[3-[2-tert-butyl-5-[2-[4-[1-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-tert-butyl-5-[2-[4-[1-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[2-tert-butyl-5-[2-[4-[1-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172570216) is N-[3-[2-tert-butyl-5-[2-[4-[1-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[2-tert-butyl-5-[2-[4-[1-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[2-tert-butyl-5-[2-[4-[1-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3ccc(C4CCN(C(=O)COc5ccc6c(c5)C(=O)N([C@@H]5CCC(=O)NC5=O)C6=O)CC4)cc3)n2)c1F.
What is the InChIKey of N-[3-[2-tert-butyl-5-[2-[4-[1-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is IKLBXXNSUMAQED-PGUFJCEWSA-N. The full InChI is InChI=1S/C46H47FN8O8S2/c1-5-23-65(61,62)53-33-8-6-7-31(38(33)47)39-40(64-44(52-39)46(2,3)4)34-17-20-48-45(50-34)49-28-11-9-26(10-12-28)27-18-21-54(22-19-27)37(57)25-63-29-13-14-30-32(24-29)43(60)55(42(30)59)35-15-16-36(56)51-41(35)58/h6-14,17,20,24,27,35,53H,5,15-16,18-19,21-23,25H2,1-4H3,(H,48,49,50)(H,51,56,58)/t35-/m1/s1.
What are the key properties of N-[3-[2-tert-butyl-5-[2-[4-[1-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
N-[3-[2-tert-butyl-5-[2-[4-[1-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 923.06 g/mol, XLogP of 6.79, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-tert-butyl-5-[2-[4-[1-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172570216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).