3-[3-[1-[4-[4-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-1-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]pyrrolidin-3-yl]phenyl]-2-methylpropan-2-yl]-1-propan-2-ylpyrazol-4-yl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide

C58H76N10O6S2 — CID 135136544

About 3-[3-[1-[4-[4-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-1-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]pyrrolidin-3-yl]phenyl]-2-methylpropan-2-yl]-1-propan-2-ylpyrazol-4-yl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide

3-[3-[1-[4-[4-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-1-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]pyrrolidin-3-yl]phenyl]-2-methylpropan-2-yl]-1-propan-2-ylpyrazol-4-yl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide (PubChem CID 135136544) has the molecular formula C58H76N10O6S2 and a molecular weight of 1073.44 g/mol. Its IUPAC name is 3-[3-[1-[4-[4-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-1-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]pyrrolidin-3-yl]phenyl]-2-methylpropan-2-yl]-1-propan-2-ylpyrazol-4-yl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[1-[4-[4-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-1-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]pyrrolidin-3-yl]phenyl]-2-methylpropan-2-yl]-1-propan-2-ylpyrazol-4-yl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide
• PubChem CID: 135136544
• Molecular Formula: C58H76N10O6S2
• Molecular Weight: 1073.44 g/mol
• Exact Mass: 1072.54
• IUPAC Name: 3-[3-[1-[4-[4-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-1-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]pyrrolidin-3-yl]phenyl]-2-methylpropan-2-yl]-1-propan-2-ylpyrazol-4-yl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)N2CC(c3ccc(CC(C)(C)c4nn(C(C)C)cc4C4CN(C(=O)NCc5ccc(S(=O)(=O)NC)cc5)CC4c4ccccc4)cc3)C(c3cn(C(C)C)nc3C(C)(C)C)C2)nc1
• InChI: InChI=1S/C58H76N10O6S2/c1-12-75(71,72)46-27-24-44(60-31-46)30-62-56(70)66-33-48(49(34-66)51-36-67(38(2)3)63-53(51)57(6,7)8)43-22-18-40(19-23-43)28-58(9,10)54-52(37-68(64-54)39(4)5)50-35-65(32-47(50)42-16-14-13-15-17-42)55(69)61-29-41-20-25-45(26-21-41)76(73,74)59-11/h13-27,31,36-39,47-50,59H,12,28-30,32-35H2,1-11H3,(H,61,69)(H,62,70)
• InChIKey: JAFXOZOVFBNXDN-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 193.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.44
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[4-[4-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-1-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]pyrrolidin-3-yl]phenyl]-2-methylpropan-2-yl]-1-propan-2-ylpyrazol-4-yl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide?

The IUPAC name of 3-[3-[1-[4-[4-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-1-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]pyrrolidin-3-yl]phenyl]-2-methylpropan-2-yl]-1-propan-2-ylpyrazol-4-yl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide (CID 135136544) is 3-[3-[1-[4-[4-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-1-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]pyrrolidin-3-yl]phenyl]-2-methylpropan-2-yl]-1-propan-2-ylpyrazol-4-yl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide.

What is the SMILES notation for 3-[3-[1-[4-[4-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-1-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]pyrrolidin-3-yl]phenyl]-2-methylpropan-2-yl]-1-propan-2-ylpyrazol-4-yl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide?

The canonical SMILES for 3-[3-[1-[4-[4-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-1-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]pyrrolidin-3-yl]phenyl]-2-methylpropan-2-yl]-1-propan-2-ylpyrazol-4-yl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2CC(c3ccc(CC(C)(C)c4nn(C(C)C)cc4C4CN(C(=O)NCc5ccc(S(=O)(=O)NC)cc5)CC4c4ccccc4)cc3)C(c3cn(C(C)C)nc3C(C)(C)C)C2)nc1.

What is the InChIKey of 3-[3-[1-[4-[4-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-1-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]pyrrolidin-3-yl]phenyl]-2-methylpropan-2-yl]-1-propan-2-ylpyrazol-4-yl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide?

The InChIKey is JAFXOZOVFBNXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H76N10O6S2/c1-12-75(71,72)46-27-24-44(60-31-46)30-62-56(70)66-33-48(49(34-66)51-36-67(38(2)3)63-53(51)57(6,7)8)43-22-18-40(19-23-43)28-58(9,10)54-52(37-68(64-54)39(4)5)50-35-65(32-47(50)42-16-14-13-15-17-42)55(69)61-29-41-20-25-45(26-21-41)76(73,74)59-11/h13-27,31,36-39,47-50,59H,12,28-30,32-35H2,1-11H3,(H,61,69)(H,62,70).

What are the key properties of 3-[3-[1-[4-[4-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-1-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]pyrrolidin-3-yl]phenyl]-2-methylpropan-2-yl]-1-propan-2-ylpyrazol-4-yl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide?

3-[3-[1-[4-[4-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-1-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]pyrrolidin-3-yl]phenyl]-2-methylpropan-2-yl]-1-propan-2-ylpyrazol-4-yl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide has a molecular weight of 1073.44 g/mol, XLogP of 9.34, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[4-[4-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-1-[(5-ethylsulfonyl-2-pyridinyl)methylcarbamoyl]pyrrolidin-3-yl]phenyl]-2-methylpropan-2-yl]-1-propan-2-ylpyrazol-4-yl]-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 135136544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).