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

C46H57FN10O7S2 — CID 178178838

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

N-[3-[2-[1-[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 178178838) has the molecular formula C46H57FN10O7S2 and a molecular weight of 945.16 g/mol. Its IUPAC name is N-[3-[2-[1-[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-[1-[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• PubChem CID: 178178838
• Molecular Formula: C46H57FN10O7S2
• Molecular Weight: 945.16 g/mol
• Exact Mass: 944.38
• IUPAC Name: N-[3-[2-[1-[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-[[(2R)-1-hydroxypropan-2-yl]amino]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(C7CCC(=O)NC7=O)cn6)CC5)CC4)CC3)sc2-c2ccnc(N[C@H](C)CO)n2)c1F
• InChI: InChI=1S/C46H57FN10O7S2/c1-3-25-66(63,64)54-35-6-4-5-34(39(35)47)40-41(36-11-18-48-46(51-36)50-28(2)27-58)65-43(53-40)29-12-21-56(22-13-29)45(62)31-16-23-57(24-17-31)44(61)30-14-19-55(20-15-30)37-9-7-32(26-49-37)33-8-10-38(59)52-42(33)60/h4-7,9,11,18,26,28-31,33,54,58H,3,8,10,12-17,19-25,27H2,1-2H3,(H,48,50,51)(H,52,59,60)/t28-,33?/m1/s1
• InChIKey: BFVMMRZJVBZINP-TUDONDPESA-N
• XLogP: 5.13
• TPSA: 220.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.16
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of N-[3-[2-[1-[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 178178838) is N-[3-[2-[1-[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-[[(2R)-1-hydroxypropan-2-yl]amino]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-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[2-[1-[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-[[(2R)-1-hydroxypropan-2-yl]amino]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(C7CCC(=O)NC7=O)cn6)CC5)CC4)CC3)sc2-c2ccnc(N[C@H](C)CO)n2)c1F.

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

The InChIKey is BFVMMRZJVBZINP-TUDONDPESA-N. The full InChI is InChI=1S/C46H57FN10O7S2/c1-3-25-66(63,64)54-35-6-4-5-34(39(35)47)40-41(36-11-18-48-46(51-36)50-28(2)27-58)65-43(53-40)29-12-21-56(22-13-29)45(62)31-16-23-57(24-17-31)44(61)30-14-19-55(20-15-30)37-9-7-32(26-49-37)33-8-10-38(59)52-42(33)60/h4-7,9,11,18,26,28-31,33,54,58H,3,8,10,12-17,19-25,27H2,1-2H3,(H,48,50,51)(H,52,59,60)/t28-,33?/m1/s1.

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

N-[3-[2-[1-[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 945.16 g/mol, XLogP of 5.13, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[1-[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 178178838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).