2-[2-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]ethylcarbamoyl]benzoic acid

C33H36N6O7S — CID 126742081

IUPAC2-[2-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]ethylcarbamoyl]benzoic acid
SMILESCOC1CCN(c2cc(C(=O)NS(=O)(=O)CCNC(=O)c3ccccc3C(=O)O)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1
InChIInChI=1S/C33H36N6O7S/c1-46-23-14-17-38(18-15-23)27-20-26(35-30-28(27)29(21-8-7-9-21)36-39(30)22-10-3-2-4-11-22)32(41)37-47(44,45)19-16-34-31(40)24-12-5-6-13-25(24)33(42)43/h2-6,10-13,20-21,23H,7-9,14-19H2,1H3,(H,34,40)(H,37,41)(H,42,43)
InChIKeyGWXAZXPQHZCZSO-UHFFFAOYSA-N
MW660.75 g/mol
LogP3.49
Rot. Bonds11

About 2-[2-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]ethylcarbamoyl]benzoic acid

2-[2-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]ethylcarbamoyl]benzoic acid (PubChem CID 126742081) has the molecular formula C33H36N6O7S and a molecular weight of 660.75 g/mol. Its IUPAC name is 2-[2-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]ethylcarbamoyl]benzoic acid
PubChem CID126742081
Molecular FormulaC33H36N6O7S
Molecular Weight660.75 g/mol
Exact Mass660.24
IUPAC Name2-[2-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]ethylcarbamoyl]benzoic acid
SMILESCOC1CCN(c2cc(C(=O)NS(=O)(=O)CCNC(=O)c3ccccc3C(=O)O)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1
InChIInChI=1S/C33H36N6O7S/c1-46-23-14-17-38(18-15-23)27-20-26(35-30-28(27)29(21-8-7-9-21)36-39(30)22-10-3-2-4-11-22)32(41)37-47(44,45)19-16-34-31(40)24-12-5-6-13-25(24)33(42)43/h2-6,10-13,20-21,23H,7-9,14-19H2,1H3,(H,34,40)(H,37,41)(H,42,43)
InChIKeyGWXAZXPQHZCZSO-UHFFFAOYSA-N
XLogP3.49
TPSA172.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.75
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]ethylcarbamoyl]benzoic acid?
The IUPAC name of 2-[2-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]ethylcarbamoyl]benzoic acid (CID 126742081) is 2-[2-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]ethylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[2-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]ethylcarbamoyl]benzoic acid is COC1CCN(c2cc(C(=O)NS(=O)(=O)CCNC(=O)c3ccccc3C(=O)O)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1.
What is the InChIKey of 2-[2-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]ethylcarbamoyl]benzoic acid?
The InChIKey is GWXAZXPQHZCZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O7S/c1-46-23-14-17-38(18-15-23)27-20-26(35-30-28(27)29(21-8-7-9-21)36-39(30)22-10-3-2-4-11-22)32(41)37-47(44,45)19-16-34-31(40)24-12-5-6-13-25(24)33(42)43/h2-6,10-13,20-21,23H,7-9,14-19H2,1H3,(H,34,40)(H,37,41)(H,42,43).
What are the key properties of 2-[2-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]ethylcarbamoyl]benzoic acid?
2-[2-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]ethylcarbamoyl]benzoic acid has a molecular weight of 660.75 g/mol, XLogP of 3.49, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-cyclobutyl-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carbonyl]sulfamoyl]ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 126742081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).