2-(4-propan-2-ylsulfonylphenyl)-7-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5H-pyrrolo[2,3-b]pyrazine

C22H19N5O2S — CID 56592362

IUPAC2-(4-propan-2-ylsulfonylphenyl)-7-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5H-pyrrolo[2,3-b]pyrazine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cnc5[nH]ccc5c4)c3n2)cc1
InChIInChI=1S/C22H19N5O2S/c1-13(2)30(28,29)17-5-3-14(4-6-17)19-12-26-22-20(27-19)18(11-25-22)16-9-15-7-8-23-21(15)24-10-16/h3-13H,1-2H3,(H,23,24)(H,25,26)
InChIKeyMBZHIDDYNNYUTE-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.35
Rot. Bonds4

About 2-(4-propan-2-ylsulfonylphenyl)-7-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5H-pyrrolo[2,3-b]pyrazine

2-(4-propan-2-ylsulfonylphenyl)-7-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 56592362) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfonylphenyl)-7-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfonylphenyl)-7-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5H-pyrrolo[2,3-b]pyrazine
PubChem CID56592362
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name2-(4-propan-2-ylsulfonylphenyl)-7-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5H-pyrrolo[2,3-b]pyrazine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cnc5[nH]ccc5c4)c3n2)cc1
InChIInChI=1S/C22H19N5O2S/c1-13(2)30(28,29)17-5-3-14(4-6-17)19-12-26-22-20(27-19)18(11-25-22)16-9-15-7-8-23-21(15)24-10-16/h3-13H,1-2H3,(H,23,24)(H,25,26)
InChIKeyMBZHIDDYNNYUTE-UHFFFAOYSA-N
XLogP4.35
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)-7-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)-7-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5H-pyrrolo[2,3-b]pyrazine (CID 56592362) is 2-(4-propan-2-ylsulfonylphenyl)-7-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 2-(4-propan-2-ylsulfonylphenyl)-7-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 2-(4-propan-2-ylsulfonylphenyl)-7-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5H-pyrrolo[2,3-b]pyrazine is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cnc5[nH]ccc5c4)c3n2)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfonylphenyl)-7-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is MBZHIDDYNNYUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S/c1-13(2)30(28,29)17-5-3-14(4-6-17)19-12-26-22-20(27-19)18(11-25-22)16-9-15-7-8-23-21(15)24-10-16/h3-13H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-(4-propan-2-ylsulfonylphenyl)-7-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5H-pyrrolo[2,3-b]pyrazine?
2-(4-propan-2-ylsulfonylphenyl)-7-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 417.49 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfonylphenyl)-7-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 56592362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).