N-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide

C44H49ClFN11O4S — CID 178178865

About N-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide

N-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide (PubChem CID 178178865) has the molecular formula C44H49ClFN11O4S and a molecular weight of 882.47 g/mol. Its IUPAC name is N-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: N-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide
• PubChem CID: 178178865
• Molecular Formula: C44H49ClFN11O4S
• Molecular Weight: 882.47 g/mol
• Exact Mass: 881.34
• IUPAC Name: N-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide
• SMILES: C[C@@H]1CN(c2ccc(-n3cc(-c4cc(Cl)cc(NS(=O)(=O)N5CCCC5)c4F)c(-c4ccncc4)n3)nc2)CCN1CC1CCN(c2ccc(C3CCC(=O)NC3=O)cn2)CC1
• InChI: InChI=1S/C44H49ClFN11O4S/c1-29-26-55(21-20-54(29)27-30-12-18-53(19-13-30)39-7-4-32(24-48-39)35-6-9-41(58)50-44(35)59)34-5-8-40(49-25-34)57-28-37(43(51-57)31-10-14-47-15-11-31)36-22-33(45)23-38(42(36)46)52-62(60,61)56-16-2-3-17-56/h4-5,7-8,10-11,14-15,22-25,28-30,35,52H,2-3,6,9,12-13,16-21,26-27H2,1H3,(H,50,58,59)/t29-,35?/m1/s1
• InChIKey: QIDXUQURCYWULR-ZMLFZXNESA-N
• XLogP: 5.88
• TPSA: 161.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.47
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide?

The IUPAC name of N-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide (CID 178178865) is N-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide.

What is the SMILES notation for N-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide?

The canonical SMILES for N-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide is C[C@@H]1CN(c2ccc(-n3cc(-c4cc(Cl)cc(NS(=O)(=O)N5CCCC5)c4F)c(-c4ccncc4)n3)nc2)CCN1CC1CCN(c2ccc(C3CCC(=O)NC3=O)cn2)CC1.

What is the InChIKey of N-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide?

The InChIKey is QIDXUQURCYWULR-ZMLFZXNESA-N. The full InChI is InChI=1S/C44H49ClFN11O4S/c1-29-26-55(21-20-54(29)27-30-12-18-53(19-13-30)39-7-4-32(24-48-39)35-6-9-41(58)50-44(35)59)34-5-8-40(49-25-34)57-28-37(43(51-57)31-10-14-47-15-11-31)36-22-33(45)23-38(42(36)46)52-62(60,61)56-16-2-3-17-56/h4-5,7-8,10-11,14-15,22-25,28-30,35,52H,2-3,6,9,12-13,16-21,26-27H2,1H3,(H,50,58,59)/t29-,35?/m1/s1.

What are the key properties of N-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide?

N-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide has a molecular weight of 882.47 g/mol, XLogP of 5.88, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-3-[1-[5-[(3R)-4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]-2-pyridinyl]-3-pyridin-4-ylpyrazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 178178865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).