7-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine

C21H19FN4O3S — CID 56591844

IUPAC7-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1cc(-c2c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc23)c(F)cn1
InChIInChI=1S/C21H19FN4O3S/c1-12(2)30(27,28)14-6-4-13(5-7-14)18-11-25-21-20(26-18)16(9-24-21)15-8-19(29-3)23-10-17(15)22/h4-12H,1-3H3,(H,24,25)
InChIKeyIKHYWXQJBAZLSD-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.02
Rot. Bonds5

About 7-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine

7-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 56591844) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is 7-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name7-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine
PubChem CID56591844
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC Name7-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1cc(-c2c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc23)c(F)cn1
InChIInChI=1S/C21H19FN4O3S/c1-12(2)30(27,28)14-6-4-13(5-7-14)18-11-25-21-20(26-18)16(9-24-21)15-8-19(29-3)23-10-17(15)22/h4-12H,1-3H3,(H,24,25)
InChIKeyIKHYWXQJBAZLSD-UHFFFAOYSA-N
XLogP4.02
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 7-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine (CID 56591844) is 7-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 7-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 7-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine is COc1cc(-c2c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc23)c(F)cn1.
What is the InChIKey of 7-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is IKHYWXQJBAZLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-12(2)30(27,28)14-6-4-13(5-7-14)18-11-25-21-20(26-18)16(9-24-21)15-8-19(29-3)23-10-17(15)22/h4-12H,1-3H3,(H,24,25).
What are the key properties of 7-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine?
7-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 426.47 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 56591844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).