7-(6-methoxy-5-methyl-3-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine

C22H22N4O3S — CID 56591843

IUPAC7-(6-methoxy-5-methyl-3-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1ncc(-c2c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc23)cc1C
InChIInChI=1S/C22H22N4O3S/c1-13(2)30(27,28)17-7-5-15(6-8-17)19-12-24-21-20(26-19)18(11-23-21)16-9-14(3)22(29-4)25-10-16/h5-13H,1-4H3,(H,23,24)
InChIKeyTXLFRBHMNYHRLR-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.19
Rot. Bonds5

About 7-(6-methoxy-5-methyl-3-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine

7-(6-methoxy-5-methyl-3-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 56591843) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 7-(6-methoxy-5-methyl-3-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name7-(6-methoxy-5-methyl-3-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine
PubChem CID56591843
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name7-(6-methoxy-5-methyl-3-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1ncc(-c2c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc23)cc1C
InChIInChI=1S/C22H22N4O3S/c1-13(2)30(27,28)17-7-5-15(6-8-17)19-12-24-21-20(26-19)18(11-23-21)16-9-14(3)22(29-4)25-10-16/h5-13H,1-4H3,(H,23,24)
InChIKeyTXLFRBHMNYHRLR-UHFFFAOYSA-N
XLogP4.19
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(6-methoxy-5-methyl-3-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 7-(6-methoxy-5-methyl-3-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine (CID 56591843) is 7-(6-methoxy-5-methyl-3-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 7-(6-methoxy-5-methyl-3-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 7-(6-methoxy-5-methyl-3-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine is COc1ncc(-c2c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc23)cc1C.
What is the InChIKey of 7-(6-methoxy-5-methyl-3-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is TXLFRBHMNYHRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-13(2)30(27,28)17-7-5-15(6-8-17)19-12-24-21-20(26-19)18(11-23-21)16-9-14(3)22(29-4)25-10-16/h5-13H,1-4H3,(H,23,24).
What are the key properties of 7-(6-methoxy-5-methyl-3-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine?
7-(6-methoxy-5-methyl-3-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 422.51 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-methoxy-5-methyl-3-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 56591843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).