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

C48H55FN8O5S2 — CID 172569715

IUPACN-[3-[2-tert-butyl-5-[2-[4-[1-[2-[(3R)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]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)C[C@H]5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)C5)CC4)cc3)n2)c1F
InChIInChI=1S/C48H55FN8O5S2/c1-5-27-64(61,62)55-38-8-6-7-37(42(38)49)43-44(63-46(54-43)48(2,3)4)39-19-23-50-47(52-39)51-34-13-9-31(10-14-34)32-21-25-56(26-22-32)41(59)28-30-20-24-57(29-30)35-15-11-33(12-16-35)36-17-18-40(58)53-45(36)60/h6-16,19,23,30,32,36,55H,5,17-18,20-22,24-29H2,1-4H3,(H,50,51,52)(H,53,58,60)/t30-,36+/m1/s1
InChIKeyXVCWURDGGVJCJK-GERKYKROSA-N
MW907.15 g/mol
LogP8.74
Rot. Bonds13

About N-[3-[2-tert-butyl-5-[2-[4-[1-[2-[(3R)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]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-[(3R)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172569715) has the molecular formula C48H55FN8O5S2 and a molecular weight of 907.15 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-[2-[4-[1-[2-[(3R)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]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-[(3R)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID172569715
Molecular FormulaC48H55FN8O5S2
Molecular Weight907.15 g/mol
Exact Mass906.37
IUPAC NameN-[3-[2-tert-butyl-5-[2-[4-[1-[2-[(3R)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]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)C[C@H]5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)C5)CC4)cc3)n2)c1F
InChIInChI=1S/C48H55FN8O5S2/c1-5-27-64(61,62)55-38-8-6-7-37(42(38)49)43-44(63-46(54-43)48(2,3)4)39-19-23-50-47(52-39)51-34-13-9-31(10-14-34)32-21-25-56(26-22-32)41(59)28-30-20-24-57(29-30)35-15-11-33(12-16-35)36-17-18-40(58)53-45(36)60/h6-16,19,23,30,32,36,55H,5,17-18,20-22,24-29H2,1-4H3,(H,50,51,52)(H,53,58,60)/t30-,36+/m1/s1
InChIKeyXVCWURDGGVJCJK-GERKYKROSA-N
XLogP8.74
TPSA166.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.15
LogP ≤ 58.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-tert-butyl-5-[2-[4-[1-[2-[(3R)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]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-[(3R)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172569715) is N-[3-[2-tert-butyl-5-[2-[4-[1-[2-[(3R)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]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-[(3R)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]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-[(3R)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]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)C[C@H]5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)C5)CC4)cc3)n2)c1F.
What is the InChIKey of N-[3-[2-tert-butyl-5-[2-[4-[1-[2-[(3R)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is XVCWURDGGVJCJK-GERKYKROSA-N. The full InChI is InChI=1S/C48H55FN8O5S2/c1-5-27-64(61,62)55-38-8-6-7-37(42(38)49)43-44(63-46(54-43)48(2,3)4)39-19-23-50-47(52-39)51-34-13-9-31(10-14-34)32-21-25-56(26-22-32)41(59)28-30-20-24-57(29-30)35-15-11-33(12-16-35)36-17-18-40(58)53-45(36)60/h6-16,19,23,30,32,36,55H,5,17-18,20-22,24-29H2,1-4H3,(H,50,51,52)(H,53,58,60)/t30-,36+/m1/s1.
What are the key properties of N-[3-[2-tert-butyl-5-[2-[4-[1-[2-[(3R)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]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-[(3R)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 907.15 g/mol, XLogP of 8.74, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-tert-butyl-5-[2-[4-[1-[2-[(3R)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172569715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).