2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide

C22H19FN4O3S — CID 71217006

IUPAC2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccccc4F)c3n2)cc1
InChIInChI=1S/C22H19FN4O3S/c1-13(2)31(29,30)15-9-7-14(8-10-15)18-11-24-21-20(26-18)19(12-25-21)27-22(28)16-5-3-4-6-17(16)23/h3-13H,1-2H3,(H,24,25)(H,27,28)
InChIKeyLFXXEMVGTFKAHM-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.20
Rot. Bonds5

About 2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide

2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide (PubChem CID 71217006) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
PubChem CID71217006
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC Name2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccccc4F)c3n2)cc1
InChIInChI=1S/C22H19FN4O3S/c1-13(2)31(29,30)15-9-7-14(8-10-15)18-11-24-21-20(26-18)19(12-25-21)27-22(28)16-5-3-4-6-17(16)23/h3-13H,1-2H3,(H,24,25)(H,27,28)
InChIKeyLFXXEMVGTFKAHM-UHFFFAOYSA-N
XLogP4.20
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The IUPAC name of 2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide (CID 71217006) is 2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccccc4F)c3n2)cc1.
What is the InChIKey of 2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The InChIKey is LFXXEMVGTFKAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c1-13(2)31(29,30)15-9-7-14(8-10-15)18-11-24-21-20(26-18)19(12-25-21)27-22(28)16-5-3-4-6-17(16)23/h3-13H,1-2H3,(H,24,25)(H,27,28).
What are the key properties of 2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide has a molecular weight of 438.48 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide is sourced from PubChem (CID 71217006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).