N-[1-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methyl]-2-iodopyrrolidin-3-yl]methanesulfonamide

C23H28IN5O3S — CID 68627343

About N-[1-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methyl]-2-iodopyrrolidin-3-yl]methanesulfonamide

N-[1-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methyl]-2-iodopyrrolidin-3-yl]methanesulfonamide (PubChem CID 68627343) has the molecular formula C23H28IN5O3S and a molecular weight of 581.48 g/mol. Its IUPAC name is N-[1-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methyl]-2-iodopyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methyl]-2-iodopyrrolidin-3-yl]methanesulfonamide
• PubChem CID: 68627343
• Molecular Formula: C23H28IN5O3S
• Molecular Weight: 581.48 g/mol
• Exact Mass: 581.10
• IUPAC Name: N-[1-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methyl]-2-iodopyrrolidin-3-yl]methanesulfonamide
• SMILES: CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(CN4CCC(NS(C)(=O)=O)C4I)c3)nc12
• InChI: InChI=1S/C23H28IN5O3S/c1-23(2,3)20(30)16-11-25-22-19(16)27-18(12-26-22)15-7-5-6-14(10-15)13-29-9-8-17(21(29)24)28-33(4,31)32/h5-7,10-12,17,21,28H,8-9,13H2,1-4H3,(H,25,26)
• InChIKey: VCCMBJWHCGGGGC-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.48
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methyl]-2-iodopyrrolidin-3-yl]methanesulfonamide?

The IUPAC name of N-[1-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methyl]-2-iodopyrrolidin-3-yl]methanesulfonamide (CID 68627343) is N-[1-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methyl]-2-iodopyrrolidin-3-yl]methanesulfonamide.

What is the SMILES notation for N-[1-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methyl]-2-iodopyrrolidin-3-yl]methanesulfonamide?

The canonical SMILES for N-[1-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methyl]-2-iodopyrrolidin-3-yl]methanesulfonamide is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(CN4CCC(NS(C)(=O)=O)C4I)c3)nc12.

What is the InChIKey of N-[1-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methyl]-2-iodopyrrolidin-3-yl]methanesulfonamide?

The InChIKey is VCCMBJWHCGGGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28IN5O3S/c1-23(2,3)20(30)16-11-25-22-19(16)27-18(12-26-22)15-7-5-6-14(10-15)13-29-9-8-17(21(29)24)28-33(4,31)32/h5-7,10-12,17,21,28H,8-9,13H2,1-4H3,(H,25,26).

What are the key properties of N-[1-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methyl]-2-iodopyrrolidin-3-yl]methanesulfonamide?

N-[1-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methyl]-2-iodopyrrolidin-3-yl]methanesulfonamide has a molecular weight of 581.48 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methyl]-2-iodopyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 68627343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).