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

C46H55FN10O5S2 — CID 178178707

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

N-[3-[2-tert-butyl-5-[2-[[1-[[1-[2-[(3S)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 178178707) has the molecular formula C46H55FN10O5S2 and a molecular weight of 911.14 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-[2-[[1-[[1-[2-[(3S)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-tert-butyl-5-[2-[[1-[[1-[2-[(3S)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• PubChem CID: 178178707
• Molecular Formula: C46H55FN10O5S2
• Molecular Weight: 911.14 g/mol
• Exact Mass: 910.38
• IUPAC Name: N-[3-[2-tert-butyl-5-[2-[[1-[[1-[2-[(3S)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3cnn(CC4CCN(C(=O)C[C@@H]5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)C5)CC4)c3)n2)c1F
• InChI: InChI=1S/C46H55FN10O5S2/c1-5-23-64(61,62)54-36-8-6-7-35(40(36)47)41-42(63-44(53-41)46(2,3)4)37-15-19-48-45(51-37)50-32-25-49-57(28-32)27-29-16-20-55(21-17-29)39(59)24-30-18-22-56(26-30)33-11-9-31(10-12-33)34-13-14-38(58)52-43(34)60/h6-12,15,19,25,28-30,34,54H,5,13-14,16-18,20-24,26-27H2,1-4H3,(H,48,50,51)(H,52,58,60)/t30-,34?/m0/s1
• InChIKey: OLZVUXQVHNJLGA-LUWJBUJKSA-N
• XLogP: 7.47
• TPSA: 184.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.14
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-tert-butyl-5-[2-[[1-[[1-[2-[(3S)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[2-tert-butyl-5-[2-[[1-[[1-[2-[(3S)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 178178707) is N-[3-[2-tert-butyl-5-[2-[[1-[[1-[2-[(3S)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]methyl]pyrazol-4-yl]amino]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-[[1-[[1-[2-[(3S)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[2-tert-butyl-5-[2-[[1-[[1-[2-[(3S)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]methyl]pyrazol-4-yl]amino]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(Nc3cnn(CC4CCN(C(=O)C[C@@H]5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)C5)CC4)c3)n2)c1F.

What is the InChIKey of N-[3-[2-tert-butyl-5-[2-[[1-[[1-[2-[(3S)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The InChIKey is OLZVUXQVHNJLGA-LUWJBUJKSA-N. The full InChI is InChI=1S/C46H55FN10O5S2/c1-5-23-64(61,62)54-36-8-6-7-35(40(36)47)41-42(63-44(53-41)46(2,3)4)37-15-19-48-45(51-37)50-32-25-49-57(28-32)27-29-16-20-55(21-17-29)39(59)24-30-18-22-56(26-30)33-11-9-31(10-12-33)34-13-14-38(58)52-43(34)60/h6-12,15,19,25,28-30,34,54H,5,13-14,16-18,20-24,26-27H2,1-4H3,(H,48,50,51)(H,52,58,60)/t30-,34?/m0/s1.

What are the key properties of N-[3-[2-tert-butyl-5-[2-[[1-[[1-[2-[(3S)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

N-[3-[2-tert-butyl-5-[2-[[1-[[1-[2-[(3S)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 911.14 g/mol, XLogP of 7.47, 14 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-[[1-[[1-[2-[(3S)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 178178707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).