[2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone

C21H24N4O4S — CID 71208259

IUPAC[2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CCCC4CO)c3n2)cc1
InChIInChI=1S/C21H24N4O4S/c1-13(2)30(28,29)16-7-5-14(6-8-16)18-11-23-20-19(24-18)17(10-22-20)21(27)25-9-3-4-15(25)12-26/h5-8,10-11,13,15,26H,3-4,9,12H2,1-2H3,(H,22,23)
InChIKeyBJTBYUSMWXMKCY-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.40
Rot. Bonds5

About [2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone

[2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (PubChem CID 71208259) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is [2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
PubChem CID71208259
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name[2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CCCC4CO)c3n2)cc1
InChIInChI=1S/C21H24N4O4S/c1-13(2)30(28,29)16-7-5-14(6-8-16)18-11-23-20-19(24-18)17(10-22-20)21(27)25-9-3-4-15(25)12-26/h5-8,10-11,13,15,26H,3-4,9,12H2,1-2H3,(H,22,23)
InChIKeyBJTBYUSMWXMKCY-UHFFFAOYSA-N
XLogP2.40
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The IUPAC name of [2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone (CID 71208259) is [2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone.
What is the SMILES notation for [2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The canonical SMILES for [2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CCCC4CO)c3n2)cc1.
What is the InChIKey of [2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
The InChIKey is BJTBYUSMWXMKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-13(2)30(28,29)16-7-5-14(6-8-16)18-11-23-20-19(24-18)17(10-22-20)21(27)25-9-3-4-15(25)12-26/h5-8,10-11,13,15,26H,3-4,9,12H2,1-2H3,(H,22,23).
What are the key properties of [2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone?
[2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone has a molecular weight of 428.51 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone is sourced from PubChem (CID 71208259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).