3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid

C23H20N4O5S — CID 71207890

IUPAC3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4cccc(C(=O)O)c4)c3n2)cc1
InChIInChI=1S/C23H20N4O5S/c1-13(2)33(31,32)17-8-6-14(7-9-17)18-11-24-21-20(26-18)19(12-25-21)27-22(28)15-4-3-5-16(10-15)23(29)30/h3-13H,1-2H3,(H,24,25)(H,27,28)(H,29,30)
InChIKeyGJXZVCVMMCTHGQ-UHFFFAOYSA-N
MW464.50 g/mol
LogP3.76
Rot. Bonds6

About 3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid

3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid (PubChem CID 71207890) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is 3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid
PubChem CID71207890
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC Name3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4cccc(C(=O)O)c4)c3n2)cc1
InChIInChI=1S/C23H20N4O5S/c1-13(2)33(31,32)17-8-6-14(7-9-17)18-11-24-21-20(26-18)19(12-25-21)27-22(28)15-4-3-5-16(10-15)23(29)30/h3-13H,1-2H3,(H,24,25)(H,27,28)(H,29,30)
InChIKeyGJXZVCVMMCTHGQ-UHFFFAOYSA-N
XLogP3.76
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid (CID 71207890) is 3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4cccc(C(=O)O)c4)c3n2)cc1.
What is the InChIKey of 3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid?
The InChIKey is GJXZVCVMMCTHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c1-13(2)33(31,32)17-8-6-14(7-9-17)18-11-24-21-20(26-18)19(12-25-21)27-22(28)15-4-3-5-16(10-15)23(29)30/h3-13H,1-2H3,(H,24,25)(H,27,28)(H,29,30).
What are the key properties of 3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid?
3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid has a molecular weight of 464.50 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 71207890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).