N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C47H56FN9O5S2 — CID 172570374

IUPACN-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3cccc(OC4CCN(CC[C@@H]5CCN(c6ccc(C7CCC(=O)NC7=O)cn6)C5)CC4)c3)n2)c1F
InChIInChI=1S/C47H56FN9O5S2/c1-5-26-64(60,61)55-37-11-7-10-36(41(37)48)42-43(63-45(54-42)47(2,3)4)38-16-21-49-46(52-38)51-32-8-6-9-34(27-32)62-33-19-23-56(24-20-33)22-17-30-18-25-57(29-30)39-14-12-31(28-50-39)35-13-15-40(58)53-44(35)59/h6-12,14,16,21,27-28,30,33,35,55H,5,13,15,17-20,22-26,29H2,1-4H3,(H,49,51,52)(H,53,58,59)/t30-,35?/m1/s1
InChIKeyYWJRBMKKGZVJAX-OSRRZMJMSA-N
MW910.15 g/mol
LogP8.27
Rot. Bonds15

About N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172570374) has the molecular formula C47H56FN9O5S2 and a molecular weight of 910.15 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID172570374
Molecular FormulaC47H56FN9O5S2
Molecular Weight910.15 g/mol
Exact Mass909.38
IUPAC NameN-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3cccc(OC4CCN(CC[C@@H]5CCN(c6ccc(C7CCC(=O)NC7=O)cn6)C5)CC4)c3)n2)c1F
InChIInChI=1S/C47H56FN9O5S2/c1-5-26-64(60,61)55-37-11-7-10-36(41(37)48)42-43(63-45(54-42)47(2,3)4)38-16-21-49-46(52-38)51-32-8-6-9-34(27-32)62-33-19-23-56(24-20-33)22-17-30-18-25-57(29-30)39-14-12-31(28-50-39)35-13-15-40(58)53-44(35)59/h6-12,14,16,21,27-28,30,33,35,55H,5,13,15,17-20,22-26,29H2,1-4H3,(H,49,51,52)(H,53,58,59)/t30-,35?/m1/s1
InChIKeyYWJRBMKKGZVJAX-OSRRZMJMSA-N
XLogP8.27
TPSA171.64 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.15
LogP ≤ 58.27
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-[3-[1-[2-[(3R)-1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperidin-4-yl]oxyanilino]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-[3-[1-[2-[(3R)-1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172570374) is N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperidin-4-yl]oxyanilino]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-[3-[1-[2-[(3R)-1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperidin-4-yl]oxyanilino]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(Nc3cccc(OC4CCN(CC[C@@H]5CCN(c6ccc(C7CCC(=O)NC7=O)cn6)C5)CC4)c3)n2)c1F.
What is the InChIKey of N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is YWJRBMKKGZVJAX-OSRRZMJMSA-N. The full InChI is InChI=1S/C47H56FN9O5S2/c1-5-26-64(60,61)55-37-11-7-10-36(41(37)48)42-43(63-45(54-42)47(2,3)4)38-16-21-49-46(52-38)51-32-8-6-9-34(27-32)62-33-19-23-56(24-20-33)22-17-30-18-25-57(29-30)39-14-12-31(28-50-39)35-13-15-40(58)53-44(35)59/h6-12,14,16,21,27-28,30,33,35,55H,5,13,15,17-20,22-26,29H2,1-4H3,(H,49,51,52)(H,53,58,59)/t30-,35?/m1/s1.
What are the key properties of N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
N-[3-[2-tert-butyl-5-[2-[3-[1-[2-[(3R)-1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 910.15 g/mol, XLogP of 8.27, 15 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-[3-[1-[2-[(3R)-1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172570374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).