N-[3-[2-[1-[1-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C46H57FN10O6S2 — CID 178178867

About N-[3-[2-[1-[1-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[2-[1-[1-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 178178867) has the molecular formula C46H57FN10O6S2 and a molecular weight of 929.16 g/mol. Its IUPAC name is N-[3-[2-[1-[1-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-[1-[1-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• PubChem CID: 178178867
• Molecular Formula: C46H57FN10O6S2
• Molecular Weight: 929.16 g/mol
• Exact Mass: 928.39
• IUPAC Name: N-[3-[2-[1-[1-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)C4CCN(C(=O)C5CCN(c6ccc([C@H]7CCC(=O)NC7=O)cn6)CC5)CC4)CC3)sc2-c2ccnc(NC(C)C)n2)c1F
• InChI: InChI=1S/C46H57FN10O6S2/c1-4-26-65(62,63)54-35-7-5-6-34(39(35)47)40-41(36-12-19-48-46(51-36)50-28(2)3)64-43(53-40)29-13-22-56(23-14-29)45(61)31-17-24-57(25-18-31)44(60)30-15-20-55(21-16-30)37-10-8-32(27-49-37)33-9-11-38(58)52-42(33)59/h5-8,10,12,19,27-31,33,54H,4,9,11,13-18,20-26H2,1-3H3,(H,48,50,51)(H,52,58,59)/t33-/m1/s1
• InChIKey: AIZBHQILCWGAEK-MGBGTMOVSA-N
• XLogP: 6.15
• TPSA: 199.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.16
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[1-[1-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[2-[1-[1-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 178178867) is N-[3-[2-[1-[1-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[2-[1-[1-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[2-[1-[1-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)C4CCN(C(=O)C5CCN(c6ccc([C@H]7CCC(=O)NC7=O)cn6)CC5)CC4)CC3)sc2-c2ccnc(NC(C)C)n2)c1F.

What is the InChIKey of N-[3-[2-[1-[1-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The InChIKey is AIZBHQILCWGAEK-MGBGTMOVSA-N. The full InChI is InChI=1S/C46H57FN10O6S2/c1-4-26-65(62,63)54-35-7-5-6-34(39(35)47)40-41(36-12-19-48-46(51-36)50-28(2)3)64-43(53-40)29-13-22-56(23-14-29)45(61)31-17-24-57(25-18-31)44(60)30-15-20-55(21-16-30)37-10-8-32(27-49-37)33-9-11-38(58)52-42(33)59/h5-8,10,12,19,27-31,33,54H,4,9,11,13-18,20-26H2,1-3H3,(H,48,50,51)(H,52,58,59)/t33-/m1/s1.

What are the key properties of N-[3-[2-[1-[1-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

N-[3-[2-[1-[1-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 929.16 g/mol, XLogP of 6.15, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[1-[1-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 178178867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).